GENERAL INFO

Title: 000259512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -783.530238476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1356 0.1480 0.1176 0.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5766 -61.6698 -70.9882 -0.7704 2.7686 5.7119

JOB |

Energies

Energy Value Units
SCF Done: -783.530253230 Eh
Zero-point correction 0.159402 Eh
Thermal correction to Energy 0.169631 Eh
Thermal correction to Enthalpy 0.170575 Eh
Thermal correction to Gibbs Free Energy 0.121583 Eh
Sum of electronic and zero-point Energies -783.370851 Eh
Sum of electronic and thermal Energies -783.360622 Eh
Sum of electronic and thermal Enthalpies -783.359678 Eh
Sum of electronic and thermal Free Energies -783.408670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1292 0.1526 -0.1187 0.2325

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3211 -61.3808 -71.4317 0.6068 2.4734 -5.4774

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