GENERAL INFO

Title: 000040625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 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: -1560.06612827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -7.7518 7.7518

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5492 -113.8925 -119.4683 2.7138 0.0009 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1560.06612025 Eh
Zero-point correction 0.212987 Eh
Thermal correction to Energy 0.231543 Eh
Thermal correction to Enthalpy 0.232488 Eh
Thermal correction to Gibbs Free Energy 0.166329 Eh
Sum of electronic and zero-point Energies -1559.853133 Eh
Sum of electronic and thermal Energies -1559.834577 Eh
Sum of electronic and thermal Enthalpies -1559.833633 Eh
Sum of electronic and thermal Free Energies -1559.899791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 7.7516 7.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2930 -114.1496 -119.9439 -4.3911 -0.0006 0.0001

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