GENERAL INFO

Title: 000001233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 O 4
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: -603.762814591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4244 -0.7186 -0.0558 2.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6719 -56.1196 -57.6175 11.8696 -1.7470 0.7916

JOB |

Energies

Energy Value Units
SCF Done: -603.762828986 Eh
Zero-point correction 0.117236 Eh
Thermal correction to Energy 0.128253 Eh
Thermal correction to Enthalpy 0.129197 Eh
Thermal correction to Gibbs Free Energy 0.079287 Eh
Sum of electronic and zero-point Energies -603.645593 Eh
Sum of electronic and thermal Energies -603.634576 Eh
Sum of electronic and thermal Enthalpies -603.633632 Eh
Sum of electronic and thermal Free Energies -603.683542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4226 0.6803 0.2517 2.5289

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9685 -55.6216 -58.2917 10.5437 6.1316 -0.4477

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