GENERAL INFO

Title: 000238580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N3
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: -396.521921575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4910 -3.6690 0.2120 5.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4293 -51.7773 -56.8954 3.0804 1.1512 -0.1407

JOB |

Energies

Energy Value Units
SCF Done: -396.521926382 Eh
Zero-point correction 0.124113 Eh
Thermal correction to Energy 0.132041 Eh
Thermal correction to Enthalpy 0.132985 Eh
Thermal correction to Gibbs Free Energy 0.091504 Eh
Sum of electronic and zero-point Energies -396.397813 Eh
Sum of electronic and thermal Energies -396.389886 Eh
Sum of electronic and thermal Enthalpies -396.388942 Eh
Sum of electronic and thermal Free Energies -396.430423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4607 3.7036 0.0201 5.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0497 -51.9725 -56.9584 3.3479 -0.0842 0.0171

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