GENERAL INFO

Title: 000019055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 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: -378.284277398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5092 1.4534 -1.6694 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0367 -39.4708 -49.3366 5.6475 6.0447 0.1641

JOB |

Energies

Energy Value Units
SCF Done: -378.284277980 Eh
Zero-point correction 0.105114 Eh
Thermal correction to Energy 0.112180 Eh
Thermal correction to Enthalpy 0.113124 Eh
Thermal correction to Gibbs Free Energy 0.073958 Eh
Sum of electronic and zero-point Energies -378.179164 Eh
Sum of electronic and thermal Energies -378.172098 Eh
Sum of electronic and thermal Enthalpies -378.171154 Eh
Sum of electronic and thermal Free Energies -378.210320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5297 1.5089 1.5614 5.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2010 -39.6743 -49.7244 -5.9707 5.8075 -0.0279

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