GENERAL INFO

Title: 000252898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158794
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: -623.909606828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5733 5.5624 0.0003 6.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8489 -69.9930 -84.5031 21.7278 0.0028 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -623.909602366 Eh
Zero-point correction 0.150826 Eh
Thermal correction to Energy 0.162492 Eh
Thermal correction to Enthalpy 0.163436 Eh
Thermal correction to Gibbs Free Energy 0.112498 Eh
Sum of electronic and zero-point Energies -623.758776 Eh
Sum of electronic and thermal Energies -623.747110 Eh
Sum of electronic and thermal Enthalpies -623.746166 Eh
Sum of electronic and thermal Free Energies -623.797104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3511 5.6599 -0.0003 6.1288

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1022 -72.6078 -84.5031 -22.2589 0.0027 0.0008

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