GENERAL INFO

Title: 000232742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2S
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: -982.807536094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1286 0.7398 -1.0097 9.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1946 -76.7866 -85.4408 -4.1229 -9.4907 1.9970

JOB |

Energies

Energy Value Units
SCF Done: -982.807476421 Eh
Zero-point correction 0.138039 Eh
Thermal correction to Energy 0.150412 Eh
Thermal correction to Enthalpy 0.151356 Eh
Thermal correction to Gibbs Free Energy 0.097723 Eh
Sum of electronic and zero-point Energies -982.669438 Eh
Sum of electronic and thermal Energies -982.657064 Eh
Sum of electronic and thermal Enthalpies -982.656120 Eh
Sum of electronic and thermal Free Energies -982.709753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0505 -0.9132 1.4661 9.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8355 -76.8842 -85.0328 6.1847 9.2029 0.2279

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