GENERAL INFO

Title: 000085498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3
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: -434.591376734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3880 0.0019 -0.0514 0.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9499 -58.9832 -60.8097 0.0080 -0.0290 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -434.591376787 Eh
Zero-point correction 0.130946 Eh
Thermal correction to Energy 0.138755 Eh
Thermal correction to Enthalpy 0.139699 Eh
Thermal correction to Gibbs Free Energy 0.097877 Eh
Sum of electronic and zero-point Energies -434.460431 Eh
Sum of electronic and thermal Energies -434.452622 Eh
Sum of electronic and thermal Enthalpies -434.451678 Eh
Sum of electronic and thermal Free Energies -434.493500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3879 0.0020 0.0522 0.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0116 -58.9832 -60.8089 -0.0124 -0.0649 0.0004

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