GENERAL INFO

Title: 000017119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11943
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: -703.628645574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7007 0.6681 1.3027 2.2441

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6969 -92.7356 -91.4245 5.0922 3.0165 1.4077

JOB |

Energies

Energy Value Units
SCF Done: -703.628688075 Eh
Zero-point correction 0.231315 Eh
Thermal correction to Energy 0.245294 Eh
Thermal correction to Enthalpy 0.246238 Eh
Thermal correction to Gibbs Free Energy 0.188152 Eh
Sum of electronic and zero-point Energies -703.397373 Eh
Sum of electronic and thermal Energies -703.383394 Eh
Sum of electronic and thermal Enthalpies -703.382450 Eh
Sum of electronic and thermal Free Energies -703.440536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6887 -1.0529 1.0377 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7047 -91.6624 -92.4530 5.7428 -1.0761 -1.4885

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