GENERAL INFO

Title: 000201549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3 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: -779.018195239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6814 -2.9197 -0.5986 7.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9800 -53.6776 -57.1019 3.5068 2.8992 -7.4564

JOB |

Energies

Energy Value Units
SCF Done: -779.018182395 Eh
Zero-point correction 0.096766 Eh
Thermal correction to Energy 0.105444 Eh
Thermal correction to Enthalpy 0.106388 Eh
Thermal correction to Gibbs Free Energy 0.062591 Eh
Sum of electronic and zero-point Energies -778.921416 Eh
Sum of electronic and thermal Energies -778.912738 Eh
Sum of electronic and thermal Enthalpies -778.911794 Eh
Sum of electronic and thermal Free Energies -778.955591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6683 2.6838 1.3619 7.3160

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6532 -49.6782 -61.2597 -2.9598 -3.4864 -5.4432

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