GENERAL INFO

Title: 000030713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -833.821393484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0241 0.1420 0.0006 2.0290

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2752 -114.6788 -112.2557 21.0306 0.0178 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -833.821383605 Eh
Zero-point correction 0.234143 Eh
Thermal correction to Energy 0.250176 Eh
Thermal correction to Enthalpy 0.251121 Eh
Thermal correction to Gibbs Free Energy 0.189375 Eh
Sum of electronic and zero-point Energies -833.587240 Eh
Sum of electronic and thermal Energies -833.571207 Eh
Sum of electronic and thermal Enthalpies -833.570263 Eh
Sum of electronic and thermal Free Energies -833.632008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0253 -0.1244 0.0004 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2027 -114.2962 -112.2556 21.0923 -0.0057 0.0035

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