GENERAL INFO

Title: 000099942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 1
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: -508.463204063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3104 0.7507 -0.0229 7.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3001 -59.1561 -64.3641 0.3100 -0.0477 0.6465

JOB |

Energies

Energy Value Units
SCF Done: -508.463206360 Eh
Zero-point correction 0.110203 Eh
Thermal correction to Energy 0.119119 Eh
Thermal correction to Enthalpy 0.120063 Eh
Thermal correction to Gibbs Free Energy 0.075353 Eh
Sum of electronic and zero-point Energies -508.353003 Eh
Sum of electronic and thermal Energies -508.344087 Eh
Sum of electronic and thermal Enthalpies -508.343143 Eh
Sum of electronic and thermal Free Energies -508.387853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3033 -0.8159 -0.0016 7.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6798 -59.0459 -64.4427 0.2929 0.0014 -0.0296

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