GENERAL INFO

Title: 000034286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -666.947967610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 1.0966 -0.0002 1.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9505 -42.5272 -52.3414 6.6955 -0.0006 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -666.947962880 Eh
Zero-point correction 0.093468 Eh
Thermal correction to Energy 0.099518 Eh
Thermal correction to Enthalpy 0.100462 Eh
Thermal correction to Gibbs Free Energy 0.062995 Eh
Sum of electronic and zero-point Energies -666.854495 Eh
Sum of electronic and thermal Energies -666.848445 Eh
Sum of electronic and thermal Enthalpies -666.847500 Eh
Sum of electronic and thermal Free Energies -666.884968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1291 1.0902 -0.0002 1.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8082 -40.6615 -52.3411 5.1164 -0.0005 -0.0003

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