GENERAL INFO

Title: 000247754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O2
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: -698.997845770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2202 -4.9522 -1.2667 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2414 -71.8227 -86.4913 -1.1883 -0.3822 2.9540

JOB |

Energies

Energy Value Units
SCF Done: -698.997830734 Eh
Zero-point correction 0.155347 Eh
Thermal correction to Energy 0.167609 Eh
Thermal correction to Enthalpy 0.168554 Eh
Thermal correction to Gibbs Free Energy 0.115524 Eh
Sum of electronic and zero-point Energies -698.842484 Eh
Sum of electronic and thermal Energies -698.830221 Eh
Sum of electronic and thermal Enthalpies -698.829277 Eh
Sum of electronic and thermal Free Energies -698.882307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2578 5.0950 0.0199 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2904 -71.8605 -87.0063 0.9907 -0.0853 -0.0393

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