GENERAL INFO

Title: 000035109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -966.448040348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4295 1.9765 0.1188 2.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5337 -115.6088 -133.8495 10.6303 2.5833 4.3633

JOB |

Energies

Energy Value Units
SCF Done: -966.447987319 Eh
Zero-point correction 0.287620 Eh
Thermal correction to Energy 0.306158 Eh
Thermal correction to Enthalpy 0.307102 Eh
Thermal correction to Gibbs Free Energy 0.239154 Eh
Sum of electronic and zero-point Energies -966.160367 Eh
Sum of electronic and thermal Energies -966.141829 Eh
Sum of electronic and thermal Enthalpies -966.140885 Eh
Sum of electronic and thermal Free Energies -966.208833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4553 1.4087 0.0716 2.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8333 -122.1584 -134.0546 -0.4697 4.0336 2.0242

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