GENERAL INFO

Title: 000235727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4S2
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: -1669.56445943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4353 -5.5537 0.3131 5.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3793 -126.3864 -133.0743 11.9361 1.5337 0.2799

JOB |

Energies

Energy Value Units
SCF Done: -1669.56448755 Eh
Zero-point correction 0.217029 Eh
Thermal correction to Energy 0.238936 Eh
Thermal correction to Enthalpy 0.239880 Eh
Thermal correction to Gibbs Free Energy 0.158610 Eh
Sum of electronic and zero-point Energies -1669.347459 Eh
Sum of electronic and thermal Energies -1669.325552 Eh
Sum of electronic and thermal Enthalpies -1669.324607 Eh
Sum of electronic and thermal Free Energies -1669.405878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5834 5.4075 -1.8498 5.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2027 -131.9456 -133.1356 0.7103 -0.2885 -0.2238

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