GENERAL INFO

Title: 000019790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 4 S 4
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: -2575.97001390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0716 -1.0177 -0.2575 1.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3320 -169.0323 -160.9852 4.2216 -36.1414 -0.5124

JOB |

Energies

Energy Value Units
SCF Done: -2575.96995885 Eh
Zero-point correction 0.257790 Eh
Thermal correction to Energy 0.284180 Eh
Thermal correction to Enthalpy 0.285124 Eh
Thermal correction to Gibbs Free Energy 0.197936 Eh
Sum of electronic and zero-point Energies -2575.712169 Eh
Sum of electronic and thermal Energies -2575.685779 Eh
Sum of electronic and thermal Enthalpies -2575.684835 Eh
Sum of electronic and thermal Free Energies -2575.772023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0780 -1.0384 0.1535 1.0526

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.1318 -169.0284 -163.1770 -0.5094 -38.4442 -0.2095

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