GENERAL INFO

Title: 000288489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10O4S2
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: -1559.17954628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7458 -3.5118 0.7157 5.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5236 -118.8420 -118.3234 11.6642 4.6344 1.8520

JOB |

Energies

Energy Value Units
SCF Done: -1559.17959235 Eh
Zero-point correction 0.194041 Eh
Thermal correction to Energy 0.211714 Eh
Thermal correction to Enthalpy 0.212658 Eh
Thermal correction to Gibbs Free Energy 0.145861 Eh
Sum of electronic and zero-point Energies -1558.985551 Eh
Sum of electronic and thermal Energies -1558.967879 Eh
Sum of electronic and thermal Enthalpies -1558.966935 Eh
Sum of electronic and thermal Free Energies -1559.033731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6259 3.6949 -0.2751 5.1841

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6109 -121.2068 -119.1449 -11.4620 -2.6856 0.5211

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