GENERAL INFO

Title: 000020177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15030
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
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: -491.795790253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4068 -2.4190 1.5082 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6739 -56.3929 -52.4813 -4.3371 4.4066 -2.9700

JOB |

Energies

Energy Value Units
SCF Done: -491.795791603 Eh
Zero-point correction 0.128643 Eh
Thermal correction to Energy 0.139771 Eh
Thermal correction to Enthalpy 0.140715 Eh
Thermal correction to Gibbs Free Energy 0.090952 Eh
Sum of electronic and zero-point Energies -491.667149 Eh
Sum of electronic and thermal Energies -491.656021 Eh
Sum of electronic and thermal Enthalpies -491.655076 Eh
Sum of electronic and thermal Free Energies -491.704840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4777 -2.3766 1.5541 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5103 -57.1052 -52.3970 -3.7011 4.5496 -2.5950

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