GENERAL INFO

Title: 000012001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6747
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: -491.743456715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9631 -1.3824 0.0021 2.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8019 -61.9203 -50.6828 8.6235 -0.0076 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -491.743455560 Eh
Zero-point correction 0.127936 Eh
Thermal correction to Energy 0.138459 Eh
Thermal correction to Enthalpy 0.139403 Eh
Thermal correction to Gibbs Free Energy 0.090764 Eh
Sum of electronic and zero-point Energies -491.615520 Eh
Sum of electronic and thermal Energies -491.604997 Eh
Sum of electronic and thermal Enthalpies -491.604053 Eh
Sum of electronic and thermal Free Energies -491.652691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8854 1.4863 0.0014 2.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0761 -62.8223 -50.6829 7.7256 0.0027 -0.0007

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