GENERAL INFO

Title: /OPTFREQ PRODUCT
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1061
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 69 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -3240.56930474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5949 -1.2668 2.4069 2.7842

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.4554 -412.8494 -418.1789 12.7103 -25.2985 -2.4053

JOB |

Energies

Energy Value Units
SCF Done: -3240.56930474 Eh
Zero-point correction 0.587468 Eh
Thermal correction to Energy 0.622986 Eh
Thermal correction to Enthalpy 0.623930 Eh
Thermal correction to Gibbs Free Energy 0.525763 Eh
Sum of electronic and zero-point Energies -3239.981837 Eh
Sum of electronic and thermal Energies -3239.946319 Eh
Sum of electronic and thermal Enthalpies -3239.945374 Eh
Sum of electronic and thermal Free Energies -3240.043542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5950 -1.2672 2.4068 2.7844

Quadrupole moment

XX YY ZZ XY XZ YZ
-433.4557 -412.8493 -418.1789 12.7108 -25.2984 -2.4054

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