GENERAL INFO

Title: 000127769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -948.257441358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9798 3.0946 0.5224 4.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5911 -140.5934 -121.2137 1.0646 7.7405 -3.0461

JOB |

Energies

Energy Value Units
SCF Done: -948.257459368 Eh
Zero-point correction 0.268823 Eh
Thermal correction to Energy 0.287063 Eh
Thermal correction to Enthalpy 0.288007 Eh
Thermal correction to Gibbs Free Energy 0.220598 Eh
Sum of electronic and zero-point Energies -947.988636 Eh
Sum of electronic and thermal Energies -947.970397 Eh
Sum of electronic and thermal Enthalpies -947.969453 Eh
Sum of electronic and thermal Free Energies -948.036862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9590 -3.0179 0.9291 4.3274

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9149 -138.8535 -123.4099 -5.0065 -6.3816 6.1623

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