GENERAL INFO

Title: 000100949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -702.562561847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7226 4.7208 -1.2485 5.1781

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6714 -96.1222 -88.0612 7.7295 0.5986 -1.9874

JOB |

Energies

Energy Value Units
SCF Done: -702.562523413 Eh
Zero-point correction 0.225014 Eh
Thermal correction to Energy 0.237828 Eh
Thermal correction to Enthalpy 0.238773 Eh
Thermal correction to Gibbs Free Energy 0.185376 Eh
Sum of electronic and zero-point Energies -702.337510 Eh
Sum of electronic and thermal Energies -702.324695 Eh
Sum of electronic and thermal Enthalpies -702.323751 Eh
Sum of electronic and thermal Free Energies -702.377147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9659 -4.7782 0.3401 5.1779

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7464 -92.6500 -90.1989 8.3113 -3.2117 4.2699

Report data Creative Commons License
This HTML file Creative Commons License