GENERAL INFO

Title: 000189299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: -757.669186993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5390 2.3514 -0.3413 5.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7051 -76.1907 -104.6664 -12.8222 2.1637 2.6871

JOB |

Energies

Energy Value Units
SCF Done: -757.669248503 Eh
Zero-point correction 0.224114 Eh
Thermal correction to Energy 0.238941 Eh
Thermal correction to Enthalpy 0.239885 Eh
Thermal correction to Gibbs Free Energy 0.181072 Eh
Sum of electronic and zero-point Energies -757.445135 Eh
Sum of electronic and thermal Energies -757.430308 Eh
Sum of electronic and thermal Enthalpies -757.429363 Eh
Sum of electronic and thermal Free Energies -757.488176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6761 1.9957 0.6339 5.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2131 -78.4240 -104.3913 13.2000 2.6188 -1.8769

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