GENERAL INFO

Title: 000138054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 1 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: -783.539242520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3533 2.0865 -1.3169 2.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2624 -62.1057 -70.5784 6.3263 6.4297 0.5716

JOB |

Energies

Energy Value Units
SCF Done: -783.539234774 Eh
Zero-point correction 0.157225 Eh
Thermal correction to Energy 0.168231 Eh
Thermal correction to Enthalpy 0.169175 Eh
Thermal correction to Gibbs Free Energy 0.119762 Eh
Sum of electronic and zero-point Energies -783.382010 Eh
Sum of electronic and thermal Energies -783.371003 Eh
Sum of electronic and thermal Enthalpies -783.370059 Eh
Sum of electronic and thermal Free Energies -783.419473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4648 1.7352 1.6623 2.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2206 -63.2890 -70.0921 -7.8065 4.7324 0.7838

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