GENERAL INFO

Title: 000090281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57463
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: -703.643394867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0719 -0.5457 -2.1097 2.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7288 -82.2510 -94.9719 1.4336 -4.6913 0.3569

JOB |

Energies

Energy Value Units
SCF Done: -703.643391948 Eh
Zero-point correction 0.229946 Eh
Thermal correction to Energy 0.245251 Eh
Thermal correction to Enthalpy 0.246195 Eh
Thermal correction to Gibbs Free Energy 0.186914 Eh
Sum of electronic and zero-point Energies -703.413446 Eh
Sum of electronic and thermal Energies -703.398141 Eh
Sum of electronic and thermal Enthalpies -703.397197 Eh
Sum of electronic and thermal Free Energies -703.456478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0552 -0.8684 -1.9997 2.1808

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7318 -82.5024 -94.9058 1.0753 -4.7249 -1.7908

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