GENERAL INFO

Title: /OPTFREQ DIYNE
Browse item: https://iochem.udg.edu:8443/browse/handle/100/1062
Program: Gaussian 09 AM64L-G09RevD.01
Author: Artigas, Albert
Formula: C 9 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: -954.025450047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 0.0008 0.5346 5.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1691 -85.3929 -75.9618 -0.1512 -5.0846 0.3068

JOB |

Energies

Energy Value Units
SCF Done: -954.025450047 Eh
Zero-point correction 0.204161 Eh
Thermal correction to Energy 0.220481 Eh
Thermal correction to Enthalpy 0.221425 Eh
Thermal correction to Gibbs Free Energy 0.157960 Eh
Sum of electronic and zero-point Energies -953.821289 Eh
Sum of electronic and thermal Energies -953.804969 Eh
Sum of electronic and thermal Enthalpies -953.804025 Eh
Sum of electronic and thermal Free Energies -953.867490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7553 0.0008 0.5346 5.7801

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1690 -85.3929 -75.9619 -0.1512 -5.0846 0.3068

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