GENERAL INFO

Title: 000217678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132340
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: -1058.90860696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0576 -3.9340 0.2385 5.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0232 -94.9537 -93.9755 -0.0904 0.4885 0.1872

JOB |

Energies

Energy Value Units
SCF Done: -1058.90860213 Eh
Zero-point correction 0.149477 Eh
Thermal correction to Energy 0.162648 Eh
Thermal correction to Enthalpy 0.163593 Eh
Thermal correction to Gibbs Free Energy 0.108175 Eh
Sum of electronic and zero-point Energies -1058.759125 Eh
Sum of electronic and thermal Energies -1058.745954 Eh
Sum of electronic and thermal Enthalpies -1058.745010 Eh
Sum of electronic and thermal Free Energies -1058.800428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0683 3.9301 -0.0092 5.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6132 -94.2166 -93.9467 0.9923 -0.0668 -0.0248

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