GENERAL INFO

Title: 000159110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -911.416613207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9894 -0.7520 -0.5847 4.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8202 -123.9892 -118.2803 11.7619 -0.5785 -0.2729

JOB |

Energies

Energy Value Units
SCF Done: -911.416625675 Eh
Zero-point correction 0.283787 Eh
Thermal correction to Energy 0.302062 Eh
Thermal correction to Enthalpy 0.303006 Eh
Thermal correction to Gibbs Free Energy 0.238387 Eh
Sum of electronic and zero-point Energies -911.132838 Eh
Sum of electronic and thermal Energies -911.114564 Eh
Sum of electronic and thermal Enthalpies -911.113620 Eh
Sum of electronic and thermal Free Energies -911.178239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0147 0.6224 0.5641 4.1016

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2102 -124.5878 -118.2540 -11.0446 0.1143 -0.6661

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