GENERAL INFO

Title: 000012706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -375.151112055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1357 2.4810 0.7221 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4820 -27.8266 -36.5524 -0.0635 2.5990 1.8002

JOB |

Energies

Energy Value Units
SCF Done: -375.151088359 Eh
Zero-point correction 0.066876 Eh
Thermal correction to Energy 0.073962 Eh
Thermal correction to Enthalpy 0.074906 Eh
Thermal correction to Gibbs Free Energy 0.036291 Eh
Sum of electronic and zero-point Energies -375.084212 Eh
Sum of electronic and thermal Energies -375.077127 Eh
Sum of electronic and thermal Enthalpies -375.076182 Eh
Sum of electronic and thermal Free Energies -375.114797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.5875 0.0103 2.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6879 -28.6003 -36.6599 0.0022 -2.3415 0.0069

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