GENERAL INFO

Title: 000142631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -593.018923100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1919 1.0354 0.0010 2.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3974 -41.1811 -46.0936 4.4410 0.0028 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -593.018918357 Eh
Zero-point correction 0.115138 Eh
Thermal correction to Energy 0.121725 Eh
Thermal correction to Enthalpy 0.122669 Eh
Thermal correction to Gibbs Free Energy 0.084507 Eh
Sum of electronic and zero-point Energies -592.903780 Eh
Sum of electronic and thermal Energies -592.897193 Eh
Sum of electronic and thermal Enthalpies -592.896249 Eh
Sum of electronic and thermal Free Energies -592.934412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2876 0.8028 0.0004 2.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0956 -40.1297 -46.0933 -3.4467 -0.0004 -0.0003

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