GENERAL INFO

Title: 000088359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -379.527463790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8203 -1.1838 -2.3130 5.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0435 -44.0572 -49.5130 -5.0222 2.7967 -1.6700

JOB |

Energies

Energy Value Units
SCF Done: -379.527460438 Eh
Zero-point correction 0.128309 Eh
Thermal correction to Energy 0.136209 Eh
Thermal correction to Enthalpy 0.137153 Eh
Thermal correction to Gibbs Free Energy 0.094889 Eh
Sum of electronic and zero-point Energies -379.399151 Eh
Sum of electronic and thermal Energies -379.391252 Eh
Sum of electronic and thermal Enthalpies -379.390308 Eh
Sum of electronic and thermal Free Energies -379.432572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8259 -0.7090 2.4886 5.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7294 -43.6103 -50.0877 5.6028 1.2162 0.5577

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