GENERAL INFO

Title: 000062897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 2
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: -380.494159562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8359 -0.0872 -0.0105 0.8405

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2912 -54.5897 -55.8110 -7.2910 -0.7741 0.0888

JOB |

Energies

Energy Value Units
SCF Done: -380.494164005 Eh
Zero-point correction 0.134791 Eh
Thermal correction to Energy 0.142766 Eh
Thermal correction to Enthalpy 0.143710 Eh
Thermal correction to Gibbs Free Energy 0.102029 Eh
Sum of electronic and zero-point Energies -380.359373 Eh
Sum of electronic and thermal Energies -380.351398 Eh
Sum of electronic and thermal Enthalpies -380.350454 Eh
Sum of electronic and thermal Free Energies -380.392135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8312 0.1258 -0.0014 0.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7849 -55.2296 -55.8160 6.9207 0.0057 -0.0194

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