GENERAL INFO

Title: 000042016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27023
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: -491.743132917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2907 1.1308 1.2372 2.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4791 -53.9131 -52.3505 7.5849 10.4996 -4.2885

JOB |

Energies

Energy Value Units
SCF Done: -491.743152344 Eh
Zero-point correction 0.127964 Eh
Thermal correction to Energy 0.137634 Eh
Thermal correction to Enthalpy 0.138578 Eh
Thermal correction to Gibbs Free Energy 0.091847 Eh
Sum of electronic and zero-point Energies -491.615188 Eh
Sum of electronic and thermal Energies -491.605518 Eh
Sum of electronic and thermal Enthalpies -491.604574 Eh
Sum of electronic and thermal Free Energies -491.651305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3379 1.4948 0.5978 2.8386

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0371 -56.3446 -49.4728 12.3525 4.6507 -1.4190

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