GENERAL INFO

Title: 000274297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N4O4S2
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: -1775.47733640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 -0.7691 0.0022 0.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0325 -134.3441 -130.6484 0.0147 -16.2711 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -1775.47732770 Eh
Zero-point correction 0.167881 Eh
Thermal correction to Energy 0.187566 Eh
Thermal correction to Enthalpy 0.188510 Eh
Thermal correction to Gibbs Free Energy 0.115932 Eh
Sum of electronic and zero-point Energies -1775.309447 Eh
Sum of electronic and thermal Energies -1775.289762 Eh
Sum of electronic and thermal Enthalpies -1775.288818 Eh
Sum of electronic and thermal Free Energies -1775.361396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.0049 0.7692 0.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2861 -129.3951 -134.2198 -14.7083 0.0464 -0.0204

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