GENERAL INFO

Title: 000253429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O3S
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: -1019.89308242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2887 -3.8396 0.0204 7.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6244 -83.7930 -81.3679 -15.2017 0.1747 0.0584

JOB |

Energies

Energy Value Units
SCF Done: -1019.89308193 Eh
Zero-point correction 0.135483 Eh
Thermal correction to Energy 0.148744 Eh
Thermal correction to Enthalpy 0.149689 Eh
Thermal correction to Gibbs Free Energy 0.091470 Eh
Sum of electronic and zero-point Energies -1019.757599 Eh
Sum of electronic and thermal Energies -1019.744337 Eh
Sum of electronic and thermal Enthalpies -1019.743393 Eh
Sum of electronic and thermal Free Energies -1019.801612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2947 -3.8299 0.0032 7.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1551 -84.9222 -81.3669 14.4640 -0.0031 0.0014

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