GENERAL INFO

Title: 000251763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H3N3O2S
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: -828.271638164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3839 -1.6417 0.0018 2.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7791 -56.6318 -59.1653 1.9133 -0.0024 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -828.271621495 Eh
Zero-point correction 0.071902 Eh
Thermal correction to Energy 0.079896 Eh
Thermal correction to Enthalpy 0.080840 Eh
Thermal correction to Gibbs Free Energy 0.038834 Eh
Sum of electronic and zero-point Energies -828.199720 Eh
Sum of electronic and thermal Energies -828.191725 Eh
Sum of electronic and thermal Enthalpies -828.190781 Eh
Sum of electronic and thermal Free Energies -828.232787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6908 1.3233 0.0018 2.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9030 -55.5817 -59.1650 1.7110 0.0006 0.0074

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