GENERAL INFO

Title: 000150605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -776.322061398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3503 5.5584 0.1390 7.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9364 -89.8622 -100.0142 -14.8722 -0.3746 0.2625

JOB |

Energies

Energy Value Units
SCF Done: -776.322078707 Eh
Zero-point correction 0.190688 Eh
Thermal correction to Energy 0.203863 Eh
Thermal correction to Enthalpy 0.204807 Eh
Thermal correction to Gibbs Free Energy 0.150268 Eh
Sum of electronic and zero-point Energies -776.131391 Eh
Sum of electronic and thermal Energies -776.118216 Eh
Sum of electronic and thermal Enthalpies -776.117271 Eh
Sum of electronic and thermal Free Energies -776.171810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2491 5.6378 -0.0012 7.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3617 -90.4600 -100.0210 14.4242 -0.0153 -0.0079

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