GENERAL INFO

Title: 000140842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 O 4 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: -1174.67318483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0187 0.0000 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4660 -73.5083 -51.4574 0.0001 -0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1174.67318483 Eh
Zero-point correction 0.064708 Eh
Thermal correction to Energy 0.074405 Eh
Thermal correction to Enthalpy 0.075349 Eh
Thermal correction to Gibbs Free Energy 0.029518 Eh
Sum of electronic and zero-point Energies -1174.608476 Eh
Sum of electronic and thermal Energies -1174.598780 Eh
Sum of electronic and thermal Enthalpies -1174.597835 Eh
Sum of electronic and thermal Free Energies -1174.643667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0187 0.0000 0.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4660 -73.5005 -51.4574 0.0000 -0.0001 0.0011

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