GENERAL INFO

Title: 000239690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3O2S
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: -944.866580281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2022 2.9831 -0.0008 3.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3933 -73.0185 -78.6580 1.1958 -0.0015 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -944.866591782 Eh
Zero-point correction 0.133178 Eh
Thermal correction to Energy 0.145167 Eh
Thermal correction to Enthalpy 0.146111 Eh
Thermal correction to Gibbs Free Energy 0.094198 Eh
Sum of electronic and zero-point Energies -944.733413 Eh
Sum of electronic and thermal Energies -944.721425 Eh
Sum of electronic and thermal Enthalpies -944.720481 Eh
Sum of electronic and thermal Free Energies -944.772394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8550 3.2104 0.0008 3.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8060 -72.0340 -78.6574 -1.7569 -0.0019 -0.0004

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