GENERAL INFO

Title: 000188998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6 O 2
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: -943.460914186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0001 1.6063 1.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6878 -126.7254 -115.7358 -12.7853 0.0011 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -943.460943521 Eh
Zero-point correction 0.264455 Eh
Thermal correction to Energy 0.281945 Eh
Thermal correction to Enthalpy 0.282889 Eh
Thermal correction to Gibbs Free Energy 0.215451 Eh
Sum of electronic and zero-point Energies -943.196488 Eh
Sum of electronic and thermal Energies -943.178998 Eh
Sum of electronic and thermal Enthalpies -943.178054 Eh
Sum of electronic and thermal Free Energies -943.245492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0002 -1.6065 1.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7046 -125.7082 -115.6117 11.1736 -0.0013 -0.0020

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