GENERAL INFO

Title: 000088004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -781.147238232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3345 -0.4566 -0.0002 0.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8215 -55.2602 -70.5033 -7.6731 -0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -781.147247660 Eh
Zero-point correction 0.115412 Eh
Thermal correction to Energy 0.123335 Eh
Thermal correction to Enthalpy 0.124279 Eh
Thermal correction to Gibbs Free Energy 0.082747 Eh
Sum of electronic and zero-point Energies -781.031836 Eh
Sum of electronic and thermal Energies -781.023913 Eh
Sum of electronic and thermal Enthalpies -781.022969 Eh
Sum of electronic and thermal Free Energies -781.064501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3753 -0.4241 0.0002 0.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3231 -54.0587 -70.5031 7.1826 -0.0002 0.0003

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