GENERAL INFO

Title: 000055970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 4 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: -1024.39346254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3905 -0.9216 -0.2460 1.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1723 -121.7081 -138.8110 -2.9537 -5.1739 0.8471

JOB |

Energies

Energy Value Units
SCF Done: -1024.39340611 Eh
Zero-point correction 0.281822 Eh
Thermal correction to Energy 0.300372 Eh
Thermal correction to Enthalpy 0.301316 Eh
Thermal correction to Gibbs Free Energy 0.233278 Eh
Sum of electronic and zero-point Energies -1024.111585 Eh
Sum of electronic and thermal Energies -1024.093034 Eh
Sum of electronic and thermal Enthalpies -1024.092090 Eh
Sum of electronic and thermal Free Energies -1024.160128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3008 -1.0434 -0.2480 1.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6687 -122.0833 -139.1863 -2.3522 -4.0966 -0.4837

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