GENERAL INFO

Title: 000177616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 7
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: -924.492057690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0901 1.9632 0.8739 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0418 -114.2845 -126.3621 12.0966 -16.1115 8.5119

JOB |

Energies

Energy Value Units
SCF Done: -924.492045805 Eh
Zero-point correction 0.279356 Eh
Thermal correction to Energy 0.298552 Eh
Thermal correction to Enthalpy 0.299496 Eh
Thermal correction to Gibbs Free Energy 0.229519 Eh
Sum of electronic and zero-point Energies -924.212690 Eh
Sum of electronic and thermal Energies -924.193494 Eh
Sum of electronic and thermal Enthalpies -924.192550 Eh
Sum of electronic and thermal Free Energies -924.262527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0638 2.1391 0.2142 2.1508

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8910 -110.6488 -131.2380 5.3932 -16.8420 3.5377

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