GENERAL INFO

Title: 000018208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 3 O 2
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: -430.209443194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8040 2.7048 0.0002 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8376 -40.4005 -45.4287 -6.4457 -0.0004 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -430.209440152 Eh
Zero-point correction 0.071200 Eh
Thermal correction to Energy 0.077378 Eh
Thermal correction to Enthalpy 0.078322 Eh
Thermal correction to Gibbs Free Energy 0.040458 Eh
Sum of electronic and zero-point Energies -430.138240 Eh
Sum of electronic and thermal Energies -430.132062 Eh
Sum of electronic and thermal Enthalpies -430.131118 Eh
Sum of electronic and thermal Free Energies -430.168983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8657 -2.6393 0.0010 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2460 -40.8958 -45.4287 -6.8704 0.0006 0.0007

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