GENERAL INFO

Title: 000297897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3N3O2S
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: -942.328271812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8768 -1.4525 0.0023 3.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2281 -75.6457 -74.5516 -4.0003 0.0057 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -942.328290449 Eh
Zero-point correction 0.088459 Eh
Thermal correction to Energy 0.097586 Eh
Thermal correction to Enthalpy 0.098530 Eh
Thermal correction to Gibbs Free Energy 0.053106 Eh
Sum of electronic and zero-point Energies -942.239831 Eh
Sum of electronic and thermal Energies -942.230705 Eh
Sum of electronic and thermal Enthalpies -942.229761 Eh
Sum of electronic and thermal Free Energies -942.275185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8094 1.5793 0.0023 3.2229

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3288 -75.8486 -74.5518 -4.8460 -0.0061 -0.0009

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