GENERAL INFO

Title: 000070554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4
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: -682.561059169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 0.4581 -0.3481 0.5769

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2418 -83.3316 -96.9096 5.1003 1.2545 4.4798

JOB |

Energies

Energy Value Units
SCF Done: -682.561083424 Eh
Zero-point correction 0.221429 Eh
Thermal correction to Energy 0.235025 Eh
Thermal correction to Enthalpy 0.235969 Eh
Thermal correction to Gibbs Free Energy 0.180797 Eh
Sum of electronic and zero-point Energies -682.339655 Eh
Sum of electronic and thermal Energies -682.326059 Eh
Sum of electronic and thermal Enthalpies -682.325115 Eh
Sum of electronic and thermal Free Energies -682.380286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 -0.3192 0.4791 0.5767

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7755 -82.5289 -98.2442 -4.5691 1.0018 -0.7489

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