GENERAL INFO

Title: 000136880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69234
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: -553.759153459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9216 -0.1980 -0.2269 1.9451

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7943 -33.4259 -40.0014 -1.7287 0.1809 -0.0906

JOB |

Energies

Energy Value Units
SCF Done: -553.759155538 Eh
Zero-point correction 0.087951 Eh
Thermal correction to Energy 0.092884 Eh
Thermal correction to Enthalpy 0.093828 Eh
Thermal correction to Gibbs Free Energy 0.059641 Eh
Sum of electronic and zero-point Energies -553.671204 Eh
Sum of electronic and thermal Energies -553.666272 Eh
Sum of electronic and thermal Enthalpies -553.665328 Eh
Sum of electronic and thermal Free Energies -553.699514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8779 -0.4854 0.1486 1.9453

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2303 -33.0956 -39.9806 0.8423 0.1124 0.1041

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