GENERAL INFO

Title: 000127770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -987.515374170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3778 1.4273 0.8868 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7893 -143.6775 -127.8538 -12.1666 4.1691 -12.9920

JOB |

Energies

Energy Value Units
SCF Done: -987.515321860 Eh
Zero-point correction 0.296082 Eh
Thermal correction to Energy 0.316002 Eh
Thermal correction to Enthalpy 0.316946 Eh
Thermal correction to Gibbs Free Energy 0.245789 Eh
Sum of electronic and zero-point Energies -987.219240 Eh
Sum of electronic and thermal Energies -987.199320 Eh
Sum of electronic and thermal Enthalpies -987.198375 Eh
Sum of electronic and thermal Free Energies -987.269532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3209 -1.7832 0.1585 3.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7886 -149.4965 -121.8127 7.1503 -11.1013 4.9141

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