GENERAL INFO

Title: 000216481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5O2S
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: -1093.32021320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4159 5.9033 -0.0060 5.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5241 -99.1226 -97.7774 1.3819 -2.1246 0.4703

JOB |

Energies

Energy Value Units
SCF Done: -1093.32023525 Eh
Zero-point correction 0.170451 Eh
Thermal correction to Energy 0.184417 Eh
Thermal correction to Enthalpy 0.185362 Eh
Thermal correction to Gibbs Free Energy 0.128080 Eh
Sum of electronic and zero-point Energies -1093.149784 Eh
Sum of electronic and thermal Energies -1093.135818 Eh
Sum of electronic and thermal Enthalpies -1093.134874 Eh
Sum of electronic and thermal Free Energies -1093.192156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1581 -5.9046 -0.3627 5.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7493 -98.2996 -97.9526 -2.3985 0.6436 0.1029

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