GENERAL INFO

Title: 000139666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -704.064735508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9915 5.7211 1.4657 6.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5883 -51.7185 -47.1344 0.9679 0.8033 0.7232

JOB |

Energies

Energy Value Units
SCF Done: -704.064753661 Eh
Zero-point correction 0.094229 Eh
Thermal correction to Energy 0.101328 Eh
Thermal correction to Enthalpy 0.102272 Eh
Thermal correction to Gibbs Free Energy 0.062452 Eh
Sum of electronic and zero-point Energies -703.970525 Eh
Sum of electronic and thermal Energies -703.963426 Eh
Sum of electronic and thermal Enthalpies -703.962481 Eh
Sum of electronic and thermal Free Energies -704.002302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7593 -6.0129 1.4546 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8155 -53.1866 -47.0305 -1.5812 -0.3597 -0.4886

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