GENERAL INFO

Title: 000093635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 5 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: -769.169349923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2207 0.9480 -2.0650 3.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3487 -98.5305 -96.0946 -6.2981 9.9048 0.7718

JOB |

Energies

Energy Value Units
SCF Done: -769.169342370 Eh
Zero-point correction 0.138394 Eh
Thermal correction to Energy 0.150209 Eh
Thermal correction to Enthalpy 0.151153 Eh
Thermal correction to Gibbs Free Energy 0.098359 Eh
Sum of electronic and zero-point Energies -769.030948 Eh
Sum of electronic and thermal Energies -769.019134 Eh
Sum of electronic and thermal Enthalpies -769.018190 Eh
Sum of electronic and thermal Free Energies -769.070983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2481 0.8480 -2.0661 3.9418

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2120 -98.7070 -95.5494 -4.3985 11.0163 1.2009

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