GENERAL INFO

Title: 000100453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 8 N 6 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: -2338.54282524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3263 -1.6721 -7.7181 10.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.8348 -207.1560 -206.1899 0.3337 13.9965 1.7417

JOB |

Energies

Energy Value Units
SCF Done: -2338.54272749 Eh
Zero-point correction 0.238419 Eh
Thermal correction to Energy 0.266471 Eh
Thermal correction to Enthalpy 0.267415 Eh
Thermal correction to Gibbs Free Energy 0.174601 Eh
Sum of electronic and zero-point Energies -2338.304308 Eh
Sum of electronic and thermal Energies -2338.276257 Eh
Sum of electronic and thermal Enthalpies -2338.275313 Eh
Sum of electronic and thermal Free Energies -2338.368126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9570 -1.3077 -7.2297 10.1182

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.6505 -208.5780 -208.0748 -5.6758 -12.2548 -1.4494

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