GENERAL INFO

Title: 000214276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2S
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: -1058.95955967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3696 -3.4790 0.1650 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8430 -92.0896 -96.4426 13.0774 0.0877 0.0784

JOB |

Energies

Energy Value Units
SCF Done: -1058.95954920 Eh
Zero-point correction 0.150939 Eh
Thermal correction to Energy 0.162999 Eh
Thermal correction to Enthalpy 0.163944 Eh
Thermal correction to Gibbs Free Energy 0.111645 Eh
Sum of electronic and zero-point Energies -1058.808610 Eh
Sum of electronic and thermal Energies -1058.796550 Eh
Sum of electronic and thermal Enthalpies -1058.795606 Eh
Sum of electronic and thermal Free Energies -1058.847904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5057 -3.4655 0.0419 3.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0362 -94.2243 -96.4372 11.0949 0.1205 -0.0273

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