GENERAL INFO

Title: 000165891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103703
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: -491.739595394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4924 1.6743 -0.0800 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1733 -61.6875 -50.7684 -8.6166 -1.7286 -0.8651

JOB |

Energies

Energy Value Units
SCF Done: -491.739579409 Eh
Zero-point correction 0.128046 Eh
Thermal correction to Energy 0.138539 Eh
Thermal correction to Enthalpy 0.139483 Eh
Thermal correction to Gibbs Free Energy 0.091226 Eh
Sum of electronic and zero-point Energies -491.611534 Eh
Sum of electronic and thermal Energies -491.601040 Eh
Sum of electronic and thermal Enthalpies -491.600096 Eh
Sum of electronic and thermal Free Energies -491.648353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3866 -1.7647 0.0109 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1766 -62.7130 -50.8693 7.4577 1.8929 -1.4052

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