GENERAL INFO

Title: 000024036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -661.078650298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3074 2.8454 0.0745 6.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3134 -91.2912 -82.0119 -0.4609 -0.3857 1.5319

JOB |

Energies

Energy Value Units
SCF Done: -661.078630049 Eh
Zero-point correction 0.152196 Eh
Thermal correction to Energy 0.163092 Eh
Thermal correction to Enthalpy 0.164036 Eh
Thermal correction to Gibbs Free Energy 0.114096 Eh
Sum of electronic and zero-point Energies -660.926434 Eh
Sum of electronic and thermal Energies -660.915538 Eh
Sum of electronic and thermal Enthalpies -660.914594 Eh
Sum of electronic and thermal Free Energies -660.964534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3109 -2.8287 -0.2510 6.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6857 -90.9635 -82.4417 -0.4361 0.2718 -2.5359

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