GENERAL INFO

Title: 000143580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 1 S 2
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: -949.500111212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4033 0.0000 -0.8907 2.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6056 -38.2445 -44.9103 -0.0005 1.9584 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -949.500135755 Eh
Zero-point correction 0.057317 Eh
Thermal correction to Energy 0.063312 Eh
Thermal correction to Enthalpy 0.064257 Eh
Thermal correction to Gibbs Free Energy 0.027227 Eh
Sum of electronic and zero-point Energies -949.442819 Eh
Sum of electronic and thermal Energies -949.436823 Eh
Sum of electronic and thermal Enthalpies -949.435879 Eh
Sum of electronic and thermal Free Energies -949.472908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3524 0.0000 -1.0178 2.5632

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9756 -38.2444 -45.1526 0.0000 2.7544 0.0000

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