GENERAL INFO

Title: 000082081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -455.912864171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5273 -6.1587 -0.3233 6.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1324 -55.6297 -55.8051 8.1398 5.0646 -1.0633

JOB |

Energies

Energy Value Units
SCF Done: -455.912848086 Eh
Zero-point correction 0.152790 Eh
Thermal correction to Energy 0.163789 Eh
Thermal correction to Enthalpy 0.164733 Eh
Thermal correction to Gibbs Free Energy 0.114558 Eh
Sum of electronic and zero-point Energies -455.760058 Eh
Sum of electronic and thermal Energies -455.749059 Eh
Sum of electronic and thermal Enthalpies -455.748115 Eh
Sum of electronic and thermal Free Energies -455.798291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5213 -6.1145 0.8081 6.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3685 -56.9851 -55.4656 9.4568 3.5009 -0.1246

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