GENERAL INFO

Title: 000261857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168862
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: -828.143830367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2960 -2.9434 -0.0024 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1744 -65.9321 -56.5646 5.3375 0.0018 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -828.143837601 Eh
Zero-point correction 0.068887 Eh
Thermal correction to Energy 0.077375 Eh
Thermal correction to Enthalpy 0.078319 Eh
Thermal correction to Gibbs Free Energy 0.034452 Eh
Sum of electronic and zero-point Energies -828.074950 Eh
Sum of electronic and thermal Energies -828.066462 Eh
Sum of electronic and thermal Enthalpies -828.065518 Eh
Sum of electronic and thermal Free Energies -828.109385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4609 -2.6250 0.0002 6.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4198 -67.5495 -56.5646 -3.5210 -0.0007 -0.0004

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