GENERAL INFO

Title: 000166808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 4 O 2 S 1
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: -998.685625510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3836 -2.3639 -1.5673 6.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6808 -88.9885 -80.5602 1.1519 -2.5047 4.6639

JOB |

Energies

Energy Value Units
SCF Done: -998.685680023 Eh
Zero-point correction 0.121495 Eh
Thermal correction to Energy 0.134994 Eh
Thermal correction to Enthalpy 0.135938 Eh
Thermal correction to Gibbs Free Energy 0.078677 Eh
Sum of electronic and zero-point Energies -998.564185 Eh
Sum of electronic and thermal Energies -998.550686 Eh
Sum of electronic and thermal Enthalpies -998.549742 Eh
Sum of electronic and thermal Free Energies -998.607003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6875 0.0879 -2.0153 6.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9171 -91.4448 -78.2104 1.7283 0.7690 0.8405

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