GENERAL INFO

Title: 000295773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O2S
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: -943.657916855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7780 1.7700 0.2660 6.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4445 -76.3872 -75.7960 4.0113 -0.7060 -0.1547

JOB |

Energies

Energy Value Units
SCF Done: -943.657919450 Eh
Zero-point correction 0.110421 Eh
Thermal correction to Energy 0.122073 Eh
Thermal correction to Enthalpy 0.123017 Eh
Thermal correction to Gibbs Free Energy 0.071311 Eh
Sum of electronic and zero-point Energies -943.547498 Eh
Sum of electronic and thermal Energies -943.535846 Eh
Sum of electronic and thermal Enthalpies -943.534902 Eh
Sum of electronic and thermal Free Energies -943.586608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8576 -1.5080 0.0052 6.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4684 -75.8129 -75.9031 3.9906 0.0311 -0.0055

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