GENERAL INFO

Title: 000078834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49849
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: -379.559973143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6682 -1.9299 -0.0622 4.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0679 -44.0089 -46.7986 -2.9118 -0.4799 -0.4862

JOB |

Energies

Energy Value Units
SCF Done: -379.559970357 Eh
Zero-point correction 0.129133 Eh
Thermal correction to Energy 0.136697 Eh
Thermal correction to Enthalpy 0.137641 Eh
Thermal correction to Gibbs Free Energy 0.097327 Eh
Sum of electronic and zero-point Energies -379.430838 Eh
Sum of electronic and thermal Energies -379.423273 Eh
Sum of electronic and thermal Enthalpies -379.422329 Eh
Sum of electronic and thermal Free Energies -379.462644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7072 1.8543 -0.0294 4.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2497 -44.2433 -46.8057 -2.9862 0.5703 0.5158

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