GENERAL INFO

Title: 000044442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -703.853599426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5090 -5.4539 -0.1420 6.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9291 -90.7362 -77.9363 18.6814 1.2271 0.2094

JOB |

Energies

Energy Value Units
SCF Done: -703.853600387 Eh
Zero-point correction 0.245372 Eh
Thermal correction to Energy 0.260717 Eh
Thermal correction to Enthalpy 0.261661 Eh
Thermal correction to Gibbs Free Energy 0.200950 Eh
Sum of electronic and zero-point Energies -703.608228 Eh
Sum of electronic and thermal Energies -703.592883 Eh
Sum of electronic and thermal Enthalpies -703.591939 Eh
Sum of electronic and thermal Free Energies -703.652650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8339 -5.2851 0.3071 6.0048

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8585 -92.4187 -78.2114 16.6742 -0.5978 2.5878

Report data Creative Commons License
This HTML file Creative Commons License