GENERAL INFO

Title: 000281137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O
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: -432.432419253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2103 -4.7578 0.0026 6.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4908 -44.1363 -52.8101 -9.9264 0.0028 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -432.432419250 Eh
Zero-point correction 0.098377 Eh
Thermal correction to Energy 0.107107 Eh
Thermal correction to Enthalpy 0.108051 Eh
Thermal correction to Gibbs Free Energy 0.064918 Eh
Sum of electronic and zero-point Energies -432.334042 Eh
Sum of electronic and thermal Energies -432.325312 Eh
Sum of electronic and thermal Enthalpies -432.324368 Eh
Sum of electronic and thermal Free Energies -432.367502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5723 5.2539 0.0004 6.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4947 -47.8220 -52.8100 -12.1463 -0.0010 -0.0002

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