GENERAL INFO

Title: 000282736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177693
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: -959.529255943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4494 -4.2977 -0.2817 6.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8982 -70.5158 -74.7631 7.3106 1.1794 -0.1077

JOB |

Energies

Energy Value Units
SCF Done: -959.529262871 Eh
Zero-point correction 0.097167 Eh
Thermal correction to Energy 0.107609 Eh
Thermal correction to Enthalpy 0.108553 Eh
Thermal correction to Gibbs Free Energy 0.060831 Eh
Sum of electronic and zero-point Energies -959.432096 Eh
Sum of electronic and thermal Energies -959.421654 Eh
Sum of electronic and thermal Enthalpies -959.420710 Eh
Sum of electronic and thermal Free Energies -959.468432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3619 4.3958 0.0140 6.1927

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6801 -69.8499 -74.6985 6.7419 0.0351 -0.0040

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