GENERAL INFO

Title: 000058297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3
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: -628.477227258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8225 3.8933 -1.6523 6.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1478 -87.7545 -90.9308 -1.3306 2.7341 -2.1310

JOB |

Energies

Energy Value Units
SCF Done: -628.477243465 Eh
Zero-point correction 0.225208 Eh
Thermal correction to Energy 0.238804 Eh
Thermal correction to Enthalpy 0.239748 Eh
Thermal correction to Gibbs Free Energy 0.184157 Eh
Sum of electronic and zero-point Energies -628.252036 Eh
Sum of electronic and thermal Energies -628.238440 Eh
Sum of electronic and thermal Enthalpies -628.237496 Eh
Sum of electronic and thermal Free Energies -628.293087 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9877 -4.0123 -0.4086 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0343 -87.0710 -91.8981 -0.0845 -1.8999 0.6386

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