GENERAL INFO

Title: 000076609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 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: -659.935247668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3483 2.1207 -0.4218 3.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9965 -74.6766 -73.5064 6.0883 0.4025 -2.5479

JOB |

Energies

Energy Value Units
SCF Done: -659.935249340 Eh
Zero-point correction 0.140757 Eh
Thermal correction to Energy 0.152953 Eh
Thermal correction to Enthalpy 0.153897 Eh
Thermal correction to Gibbs Free Energy 0.101169 Eh
Sum of electronic and zero-point Energies -659.794493 Eh
Sum of electronic and thermal Energies -659.782297 Eh
Sum of electronic and thermal Enthalpies -659.781352 Eh
Sum of electronic and thermal Free Energies -659.834080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5718 -2.7441 0.4339 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9935 -79.8584 -73.5438 -11.8354 0.6450 -2.4556

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