GENERAL INFO

Title: 000152628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 5 O 3
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: -1116.53503786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6424 -2.0984 2.7812 10.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4511 -145.1872 -133.9341 0.3398 -8.4141 -4.3140

JOB |

Energies

Energy Value Units
SCF Done: -1116.53506605 Eh
Zero-point correction 0.294495 Eh
Thermal correction to Energy 0.314147 Eh
Thermal correction to Enthalpy 0.315091 Eh
Thermal correction to Gibbs Free Energy 0.244263 Eh
Sum of electronic and zero-point Energies -1116.240571 Eh
Sum of electronic and thermal Energies -1116.220919 Eh
Sum of electronic and thermal Enthalpies -1116.219975 Eh
Sum of electronic and thermal Free Energies -1116.290803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7341 -2.8660 -1.4659 10.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8321 -140.7062 -137.3619 -2.3617 -3.5551 7.6209

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