GENERAL INFO

Title: 000182589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 1
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: -703.663387919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4933 -5.8471 2.3940 6.3375

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4075 -92.6187 -99.3408 -7.4772 -9.8293 1.7803

JOB |

Energies

Energy Value Units
SCF Done: -703.663377447 Eh
Zero-point correction 0.234291 Eh
Thermal correction to Energy 0.247744 Eh
Thermal correction to Enthalpy 0.248688 Eh
Thermal correction to Gibbs Free Energy 0.194698 Eh
Sum of electronic and zero-point Energies -703.429086 Eh
Sum of electronic and thermal Energies -703.415634 Eh
Sum of electronic and thermal Enthalpies -703.414690 Eh
Sum of electronic and thermal Free Energies -703.468679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4563 -5.8129 2.4829 6.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1098 -92.6909 -99.7464 -8.1388 -9.1455 1.5993

Report data Creative Commons License
This HTML file Creative Commons License