GENERAL INFO

Title: 000150847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -693.082468272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6309 9.9478 0.0010 11.4309

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4238 -92.3579 -79.2466 -1.3629 -0.0036 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -693.082469365 Eh
Zero-point correction 0.126015 Eh
Thermal correction to Energy 0.137399 Eh
Thermal correction to Enthalpy 0.138343 Eh
Thermal correction to Gibbs Free Energy 0.087954 Eh
Sum of electronic and zero-point Energies -692.956454 Eh
Sum of electronic and thermal Energies -692.945070 Eh
Sum of electronic and thermal Enthalpies -692.944126 Eh
Sum of electronic and thermal Free Energies -692.994515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6875 -9.9156 0.0010 11.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9501 -92.4738 -79.2466 -0.6914 0.0026 0.0048

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