GENERAL INFO

Title: 000256467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3
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: -628.474315567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8923 -1.5472 0.6886 4.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2956 -84.7173 -84.6057 1.8133 4.7072 2.9460

JOB |

Energies

Energy Value Units
SCF Done: -628.474322618 Eh
Zero-point correction 0.229423 Eh
Thermal correction to Energy 0.241290 Eh
Thermal correction to Enthalpy 0.242234 Eh
Thermal correction to Gibbs Free Energy 0.190257 Eh
Sum of electronic and zero-point Energies -628.244899 Eh
Sum of electronic and thermal Energies -628.233033 Eh
Sum of electronic and thermal Enthalpies -628.232089 Eh
Sum of electronic and thermal Free Energies -628.284066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8941 -1.5538 0.6631 4.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8228 -84.7715 -84.7618 2.1010 4.4984 2.9164

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