GENERAL INFO

Title: 000245261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13N5O
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: -889.080155553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4073 1.6733 -1.4490 2.2506

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4406 -116.5191 -118.8023 6.5599 0.8011 11.2695

JOB |

Energies

Energy Value Units
SCF Done: -889.080149135 Eh
Zero-point correction 0.253339 Eh
Thermal correction to Energy 0.268705 Eh
Thermal correction to Enthalpy 0.269649 Eh
Thermal correction to Gibbs Free Energy 0.208892 Eh
Sum of electronic and zero-point Energies -888.826810 Eh
Sum of electronic and thermal Energies -888.811444 Eh
Sum of electronic and thermal Enthalpies -888.810500 Eh
Sum of electronic and thermal Free Energies -888.871257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4417 1.6636 -1.4502 2.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1430 -116.7122 -118.7864 6.1535 0.9551 11.2211

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