GENERAL INFO

Title: 000197839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 6 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: -222.223611764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8994 -0.8666 -0.1988 3.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6387 -23.5531 -25.9884 3.8593 -0.9110 -1.3341

JOB |

Energies

Energy Value Units
SCF Done: -222.223610462 Eh
Zero-point correction 0.084209 Eh
Thermal correction to Energy 0.089583 Eh
Thermal correction to Enthalpy 0.090527 Eh
Thermal correction to Gibbs Free Energy 0.056768 Eh
Sum of electronic and zero-point Energies -222.139402 Eh
Sum of electronic and thermal Energies -222.134028 Eh
Sum of electronic and thermal Enthalpies -222.133084 Eh
Sum of electronic and thermal Free Energies -222.166843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0039 0.4154 -0.0043 3.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.6113 -23.7867 -24.1140 1.7721 -3.3933 -2.2073

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