GENERAL INFO

Title: 000270712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2S
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: -959.612625003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4072 -3.1306 0.0007 5.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9346 -89.9526 -74.5392 -2.4118 0.0013 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -959.612616086 Eh
Zero-point correction 0.097771 Eh
Thermal correction to Energy 0.108347 Eh
Thermal correction to Enthalpy 0.109291 Eh
Thermal correction to Gibbs Free Energy 0.060391 Eh
Sum of electronic and zero-point Energies -959.514845 Eh
Sum of electronic and thermal Energies -959.504269 Eh
Sum of electronic and thermal Enthalpies -959.503325 Eh
Sum of electronic and thermal Free Energies -959.552225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1858 3.4211 -0.0002 5.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6932 -89.7905 -74.5390 0.6164 -0.0006 -0.0008

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