GENERAL INFO

Title: 000251004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N6
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: -559.990317678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2680 6.2841 0.0895 6.2904

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7972 -71.2943 -68.8043 -2.5556 -0.0310 0.0726

JOB |

Energies

Energy Value Units
SCF Done: -559.990312955 Eh
Zero-point correction 0.127749 Eh
Thermal correction to Energy 0.137480 Eh
Thermal correction to Enthalpy 0.138424 Eh
Thermal correction to Gibbs Free Energy 0.091953 Eh
Sum of electronic and zero-point Energies -559.862564 Eh
Sum of electronic and thermal Energies -559.852833 Eh
Sum of electronic and thermal Enthalpies -559.851889 Eh
Sum of electronic and thermal Free Energies -559.898360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3560 6.2804 -0.0001 6.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7533 -72.4379 -68.8068 2.2130 0.0010 -0.0009

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