GENERAL INFO

Title: 000097311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 S 1
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: -785.673392000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0111 1.3503 1.3764 2.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3236 -69.1442 -77.4186 1.0704 0.9321 -3.7250

JOB |

Energies

Energy Value Units
SCF Done: -785.673399279 Eh
Zero-point correction 0.186393 Eh
Thermal correction to Energy 0.198456 Eh
Thermal correction to Enthalpy 0.199400 Eh
Thermal correction to Gibbs Free Energy 0.145330 Eh
Sum of electronic and zero-point Energies -785.487006 Eh
Sum of electronic and thermal Energies -785.474944 Eh
Sum of electronic and thermal Enthalpies -785.474000 Eh
Sum of electronic and thermal Free Energies -785.528070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0383 1.3352 1.3709 2.1771

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9873 -69.0564 -77.2595 0.8994 0.6474 -3.6815

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