GENERAL INFO

Title: 000283013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N4O
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: -797.014098067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1231 2.4456 0.3365 2.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8070 -93.3977 -107.7447 6.3652 -2.0864 1.6295

JOB |

Energies

Energy Value Units
SCF Done: -797.014100037 Eh
Zero-point correction 0.255086 Eh
Thermal correction to Energy 0.270491 Eh
Thermal correction to Enthalpy 0.271436 Eh
Thermal correction to Gibbs Free Energy 0.213417 Eh
Sum of electronic and zero-point Energies -796.759014 Eh
Sum of electronic and thermal Energies -796.743609 Eh
Sum of electronic and thermal Enthalpies -796.742664 Eh
Sum of electronic and thermal Free Energies -796.800683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1428 -2.4444 0.2720 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7468 -93.6008 -107.8602 6.1047 2.1717 -1.2060

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