GENERAL INFO

Title: 000075196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 N 4 O 8 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: -2075.79282143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -0.0137 1.2085 1.2086

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1928 -186.4900 -182.2481 -14.8868 -0.1106 -0.0346

JOB |

Energies

Energy Value Units
SCF Done: -2075.79291119 Eh
Zero-point correction 0.184457 Eh
Thermal correction to Energy 0.207563 Eh
Thermal correction to Enthalpy 0.208507 Eh
Thermal correction to Gibbs Free Energy 0.127769 Eh
Sum of electronic and zero-point Energies -2075.608454 Eh
Sum of electronic and thermal Energies -2075.585348 Eh
Sum of electronic and thermal Enthalpies -2075.584404 Eh
Sum of electronic and thermal Free Energies -2075.665142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -1.2088 0.0012 1.2088

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1226 -183.1288 -178.5568 -0.0406 -4.2772 0.0242

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