GENERAL INFO

Title: 000075771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -470.423230165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2471 -2.6687 0.0083 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1946 -59.6261 -60.1407 5.6942 0.6225 0.3712

JOB |

Energies

Energy Value Units
SCF Done: -470.423202918 Eh
Zero-point correction 0.105141 Eh
Thermal correction to Energy 0.112893 Eh
Thermal correction to Enthalpy 0.113837 Eh
Thermal correction to Gibbs Free Energy 0.072720 Eh
Sum of electronic and zero-point Energies -470.318062 Eh
Sum of electronic and thermal Energies -470.310310 Eh
Sum of electronic and thermal Enthalpies -470.309366 Eh
Sum of electronic and thermal Free Energies -470.350483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 -2.7424 -0.0031 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4002 -60.5815 -60.1704 -4.6686 -0.0203 0.0205

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