GENERAL INFO

Title: 000273010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N6
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: -598.066234305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1214 0.0664 0.0012 2.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9450 -59.8327 -75.3250 -6.0602 0.0060 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -598.066236673 Eh
Zero-point correction 0.134942 Eh
Thermal correction to Energy 0.145724 Eh
Thermal correction to Enthalpy 0.146668 Eh
Thermal correction to Gibbs Free Energy 0.098314 Eh
Sum of electronic and zero-point Energies -597.931294 Eh
Sum of electronic and thermal Energies -597.920513 Eh
Sum of electronic and thermal Enthalpies -597.919568 Eh
Sum of electronic and thermal Free Energies -597.967923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7237 1.2382 0.0012 2.1223

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9475 -77.9548 -75.3249 -17.6083 -0.0047 -0.0032

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