GENERAL INFO

Title: 000145361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79394
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: -593.016866501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5691 1.6770 0.2129 2.3065

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7230 -41.6019 -46.1503 3.7087 0.2832 -0.0713

JOB |

Energies

Energy Value Units
SCF Done: -593.016889500 Eh
Zero-point correction 0.115454 Eh
Thermal correction to Energy 0.121983 Eh
Thermal correction to Enthalpy 0.122928 Eh
Thermal correction to Gibbs Free Energy 0.085076 Eh
Sum of electronic and zero-point Energies -592.901436 Eh
Sum of electronic and thermal Energies -592.894906 Eh
Sum of electronic and thermal Enthalpies -592.893962 Eh
Sum of electronic and thermal Free Energies -592.931814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7887 1.4482 0.1485 2.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7949 -40.4714 -46.1320 2.6764 0.1850 -0.0136

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