GENERAL INFO

Title: 000126487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 4 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: -870.726501885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4822 0.1260 -0.0016 1.4875

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0432 -103.9857 -109.9841 10.6321 -0.0589 -0.1612

JOB |

Energies

Energy Value Units
SCF Done: -870.726496732 Eh
Zero-point correction 0.221798 Eh
Thermal correction to Energy 0.236399 Eh
Thermal correction to Enthalpy 0.237344 Eh
Thermal correction to Gibbs Free Energy 0.177881 Eh
Sum of electronic and zero-point Energies -870.504699 Eh
Sum of electronic and thermal Energies -870.490097 Eh
Sum of electronic and thermal Enthalpies -870.489153 Eh
Sum of electronic and thermal Free Energies -870.548616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4797 0.1529 0.0023 1.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6415 -104.3636 -109.9859 -10.5785 0.0208 0.1106

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