GENERAL INFO

Title: 000096147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 4 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: -1102.95901242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9391 -2.8702 -0.4720 11.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0950 -126.0564 -144.7496 -1.4493 -0.3759 1.0023

JOB |

Energies

Energy Value Units
SCF Done: -1102.95900075 Eh
Zero-point correction 0.346885 Eh
Thermal correction to Energy 0.370248 Eh
Thermal correction to Enthalpy 0.371193 Eh
Thermal correction to Gibbs Free Energy 0.291980 Eh
Sum of electronic and zero-point Energies -1102.612115 Eh
Sum of electronic and thermal Energies -1102.588752 Eh
Sum of electronic and thermal Enthalpies -1102.587808 Eh
Sum of electronic and thermal Free Energies -1102.667021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9919 2.7011 0.0088 11.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7794 -125.6439 -144.8187 -0.2048 -0.0611 0.0246

Report data Creative Commons License
This HTML file Creative Commons License