GENERAL INFO

Title: 000019304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12948
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: -682.470884920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2678 -2.3214 1.5003 5.9489

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3388 -107.1075 -93.2351 -12.0787 9.3951 -8.7906

JOB |

Energies

Energy Value Units
SCF Done: -682.470900173 Eh
Zero-point correction 0.214779 Eh
Thermal correction to Energy 0.230632 Eh
Thermal correction to Enthalpy 0.231576 Eh
Thermal correction to Gibbs Free Energy 0.168555 Eh
Sum of electronic and zero-point Energies -682.256121 Eh
Sum of electronic and thermal Energies -682.240269 Eh
Sum of electronic and thermal Enthalpies -682.239324 Eh
Sum of electronic and thermal Free Energies -682.302346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6270 1.8499 0.5502 5.9488

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1294 -85.4153 -108.1794 -11.5504 3.9842 0.2719

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