GENERAL INFO

Title: /OPTFREQ C1
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1087
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: -3240.56929301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3679 -1.1787 0.9231 2.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-427.6597 -412.3112 -417.2571 15.4863 -15.3144 -4.7709

JOB |

Energies

Energy Value Units
SCF Done: -3240.56929301 Eh
Zero-point correction 0.587472 Eh
Thermal correction to Energy 0.623002 Eh
Thermal correction to Enthalpy 0.623946 Eh
Thermal correction to Gibbs Free Energy 0.525840 Eh
Sum of electronic and zero-point Energies -3239.981821 Eh
Sum of electronic and thermal Energies -3239.946291 Eh
Sum of electronic and thermal Enthalpies -3239.945347 Eh
Sum of electronic and thermal Free Energies -3240.043453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6494 -1.0273 2.5284 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-432.7125 -413.2298 -417.9358 10.3368 -26.3950 -2.0067

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