GENERAL INFO

Title: 000003657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 N 2 O 2
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: -300.073523066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9027 3.1859 1.3638 4.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.6882 -26.6385 -31.5657 -4.5307 0.9193 1.5256

JOB |

Energies

Energy Value Units
SCF Done: -300.073525992 Eh
Zero-point correction 0.064555 Eh
Thermal correction to Energy 0.070294 Eh
Thermal correction to Enthalpy 0.071238 Eh
Thermal correction to Gibbs Free Energy 0.036185 Eh
Sum of electronic and zero-point Energies -300.008971 Eh
Sum of electronic and thermal Energies -300.003232 Eh
Sum of electronic and thermal Enthalpies -300.002288 Eh
Sum of electronic and thermal Free Energies -300.037340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0803 -3.2421 0.6613 4.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1466 -27.7017 -31.3057 -4.2406 -1.3267 -0.9571

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