GENERAL INFO

Title: 000138633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -553.734250374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1083 -1.8803 -0.5868 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9178 -40.2528 -36.0995 -3.9380 -0.6038 -1.2517

JOB |

Energies

Energy Value Units
SCF Done: -553.734255665 Eh
Zero-point correction 0.086466 Eh
Thermal correction to Energy 0.092090 Eh
Thermal correction to Enthalpy 0.093034 Eh
Thermal correction to Gibbs Free Energy 0.057309 Eh
Sum of electronic and zero-point Energies -553.647790 Eh
Sum of electronic and thermal Energies -553.642166 Eh
Sum of electronic and thermal Enthalpies -553.641221 Eh
Sum of electronic and thermal Free Energies -553.676947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3865 1.7691 0.2366 2.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0825 -38.8703 -35.7933 3.3694 -0.2085 -0.2814

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