GENERAL INFO

Title: 000275230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21N5O3
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: -1082.21764548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7735 -2.5336 1.5032 4.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3091 -143.0274 -131.1358 1.6295 10.6019 -7.8874

JOB |

Energies

Energy Value Units
SCF Done: -1082.21764254 Eh
Zero-point correction 0.355350 Eh
Thermal correction to Energy 0.378101 Eh
Thermal correction to Enthalpy 0.379045 Eh
Thermal correction to Gibbs Free Energy 0.299997 Eh
Sum of electronic and zero-point Energies -1081.862292 Eh
Sum of electronic and thermal Energies -1081.839542 Eh
Sum of electronic and thermal Enthalpies -1081.838598 Eh
Sum of electronic and thermal Free Energies -1081.917646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8218 -2.8409 0.5805 4.0460

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9931 -136.7196 -137.0852 -0.7313 11.6557 -10.3129

Report data Creative Commons License
This HTML file Creative Commons License