GENERAL INFO

Title: 000298612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187348
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: -783.539624894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9874 -3.4804 -0.0616 5.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7111 -65.4567 -68.4692 10.0372 -0.0878 -0.2497

JOB |

Energies

Energy Value Units
SCF Done: -783.539616409 Eh
Zero-point correction 0.156146 Eh
Thermal correction to Energy 0.167779 Eh
Thermal correction to Enthalpy 0.168723 Eh
Thermal correction to Gibbs Free Energy 0.117314 Eh
Sum of electronic and zero-point Energies -783.383471 Eh
Sum of electronic and thermal Energies -783.371837 Eh
Sum of electronic and thermal Enthalpies -783.370893 Eh
Sum of electronic and thermal Free Energies -783.422302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8541 3.6279 0.0010 5.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2075 -65.1755 -68.4720 9.5910 -0.0118 0.0014

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