GENERAL INFO

Title: 000061252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 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: -628.925294512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4004 -1.2629 0.2275 1.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0229 -39.1702 -42.1329 -3.8477 0.8772 0.0775

JOB |

Energies

Energy Value Units
SCF Done: -628.925258502 Eh
Zero-point correction 0.092035 Eh
Thermal correction to Energy 0.098029 Eh
Thermal correction to Enthalpy 0.098973 Eh
Thermal correction to Gibbs Free Energy 0.061613 Eh
Sum of electronic and zero-point Energies -628.833224 Eh
Sum of electronic and thermal Energies -628.827230 Eh
Sum of electronic and thermal Enthalpies -628.826285 Eh
Sum of electronic and thermal Free Energies -628.863645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1823 1.4725 0.2042 1.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5925 -38.1343 -42.0989 -1.0245 -0.6023 0.0253

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