GENERAL INFO

Title: 000001176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 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: -224.992849746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7330 0.0031 -0.0034 4.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4641 -15.9169 -26.3773 -0.0049 -0.0053 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -224.992849748 Eh
Zero-point correction 0.061845 Eh
Thermal correction to Energy 0.066672 Eh
Thermal correction to Enthalpy 0.067617 Eh
Thermal correction to Gibbs Free Energy 0.035096 Eh
Sum of electronic and zero-point Energies -224.931005 Eh
Sum of electronic and thermal Energies -224.926177 Eh
Sum of electronic and thermal Enthalpies -224.925233 Eh
Sum of electronic and thermal Free Energies -224.957754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.7330 0.0034 4.7330

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9168 -24.4077 -26.3773 0.0001 0.0006 -0.0069

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