GENERAL INFO

Title: 000032196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 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: -610.250875758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 -2.5339 0.8117 2.6942

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8383 -46.0730 -46.6314 -0.4944 1.2979 -1.4355

JOB |

Energies

Energy Value Units
SCF Done: -610.250861170 Eh
Zero-point correction 0.127083 Eh
Thermal correction to Energy 0.133894 Eh
Thermal correction to Enthalpy 0.134838 Eh
Thermal correction to Gibbs Free Energy 0.096404 Eh
Sum of electronic and zero-point Energies -610.123778 Eh
Sum of electronic and thermal Energies -610.116967 Eh
Sum of electronic and thermal Enthalpies -610.116023 Eh
Sum of electronic and thermal Free Energies -610.154457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2969 2.5697 0.7541 2.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8132 -44.9378 -46.7040 -0.1784 -1.3790 1.4968

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