GENERAL INFO

Title: 000211266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O
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: -623.910463041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 8.6992 0.0010 8.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5935 -75.9837 -84.5376 -22.0271 -0.0031 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -623.910454282 Eh
Zero-point correction 0.153159 Eh
Thermal correction to Energy 0.163589 Eh
Thermal correction to Enthalpy 0.164534 Eh
Thermal correction to Gibbs Free Energy 0.117130 Eh
Sum of electronic and zero-point Energies -623.757295 Eh
Sum of electronic and thermal Energies -623.746865 Eh
Sum of electronic and thermal Enthalpies -623.745921 Eh
Sum of electronic and thermal Free Energies -623.793324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2571 8.6654 0.0010 8.9545

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2715 -77.1171 -84.5376 -21.0227 -0.0031 0.0020

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