GENERAL INFO

Title: 000152442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 O 1 S 1
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: -939.849533007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6740 8.1317 -0.0001 8.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0798 -79.3801 -79.4596 17.1134 -0.0126 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -939.849521271 Eh
Zero-point correction 0.113811 Eh
Thermal correction to Energy 0.124557 Eh
Thermal correction to Enthalpy 0.125501 Eh
Thermal correction to Gibbs Free Energy 0.077762 Eh
Sum of electronic and zero-point Energies -939.735711 Eh
Sum of electronic and thermal Energies -939.724965 Eh
Sum of electronic and thermal Enthalpies -939.724020 Eh
Sum of electronic and thermal Free Energies -939.771759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7195 -8.4992 0.0001 8.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5865 -81.4886 -79.4593 -14.2978 0.0133 -0.0040

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