GENERAL INFO

Title: 000150833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: -413.350961532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7740 -5.9478 0.0001 5.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4249 -43.2166 -41.2378 -5.8891 -0.0024 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -413.350962386 Eh
Zero-point correction 0.075648 Eh
Thermal correction to Energy 0.082042 Eh
Thermal correction to Enthalpy 0.082986 Eh
Thermal correction to Gibbs Free Energy 0.045234 Eh
Sum of electronic and zero-point Energies -413.275315 Eh
Sum of electronic and thermal Energies -413.268921 Eh
Sum of electronic and thermal Enthalpies -413.267976 Eh
Sum of electronic and thermal Free Energies -413.305728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0050 -5.9131 0.0001 5.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9977 -44.2649 -41.2379 -5.1832 -0.0023 -0.0001

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