GENERAL INFO

Title: 000007447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -605.894892994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0264 0.3531 -0.7006 8.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7393 -58.0885 -71.3593 3.3635 0.7977 2.7902

JOB |

Energies

Energy Value Units
SCF Done: -605.894888748 Eh
Zero-point correction 0.148570 Eh
Thermal correction to Energy 0.159635 Eh
Thermal correction to Enthalpy 0.160579 Eh
Thermal correction to Gibbs Free Energy 0.111739 Eh
Sum of electronic and zero-point Energies -605.746318 Eh
Sum of electronic and thermal Energies -605.735254 Eh
Sum of electronic and thermal Enthalpies -605.734310 Eh
Sum of electronic and thermal Free Energies -605.783150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0594 0.2837 0.0083 8.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7240 -57.6330 -71.9930 -4.3129 0.0259 0.0013

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