GENERAL INFO

Title: 000082193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 3 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: -1135.13431102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1623 3.3396 -0.1505 5.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6280 -116.4272 -97.6174 -7.1377 -10.6747 -1.9201

JOB |

Energies

Energy Value Units
SCF Done: -1135.13432617 Eh
Zero-point correction 0.174070 Eh
Thermal correction to Energy 0.189489 Eh
Thermal correction to Enthalpy 0.190434 Eh
Thermal correction to Gibbs Free Energy 0.129396 Eh
Sum of electronic and zero-point Energies -1134.960256 Eh
Sum of electronic and thermal Energies -1134.944837 Eh
Sum of electronic and thermal Enthalpies -1134.943893 Eh
Sum of electronic and thermal Free Energies -1135.004931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9711 -2.4780 -2.5664 5.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9481 -109.3365 -104.9857 -13.7853 1.0271 -8.3367

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