GENERAL INFO

Title: 000237357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144560
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: -783.521957710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6097 1.1494 0.4593 1.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2691 -62.8143 -69.9683 2.4510 3.9699 -2.5370

JOB |

Energies

Energy Value Units
SCF Done: -783.521993983 Eh
Zero-point correction 0.157368 Eh
Thermal correction to Energy 0.167450 Eh
Thermal correction to Enthalpy 0.168394 Eh
Thermal correction to Gibbs Free Energy 0.120746 Eh
Sum of electronic and zero-point Energies -783.364626 Eh
Sum of electronic and thermal Energies -783.354544 Eh
Sum of electronic and thermal Enthalpies -783.353600 Eh
Sum of electronic and thermal Free Energies -783.401248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 0.7874 0.9845 1.3797

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1943 -63.0975 -69.1897 0.3587 4.3350 1.4859

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