GENERAL INFO

Title: 000060817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 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: -811.835430006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9623 2.9817 -4.2413 8.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7147 -75.8128 -107.7813 -0.8325 -2.2892 6.4687

JOB |

Energies

Energy Value Units
SCF Done: -811.835445276 Eh
Zero-point correction 0.220735 Eh
Thermal correction to Energy 0.235709 Eh
Thermal correction to Enthalpy 0.236654 Eh
Thermal correction to Gibbs Free Energy 0.176944 Eh
Sum of electronic and zero-point Energies -811.614711 Eh
Sum of electronic and thermal Energies -811.599736 Eh
Sum of electronic and thermal Enthalpies -811.598792 Eh
Sum of electronic and thermal Free Energies -811.658501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4916 -0.6618 -4.3360 8.6812

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0101 -78.7563 -108.7797 12.3674 -6.0837 -5.3541

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