GENERAL INFO

Title: 000227806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2
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: -379.313338740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4636 3.3015 0.0039 4.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2294 -48.6696 -53.4543 2.6505 -0.0176 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -379.313327236 Eh
Zero-point correction 0.112230 Eh
Thermal correction to Energy 0.120185 Eh
Thermal correction to Enthalpy 0.121129 Eh
Thermal correction to Gibbs Free Energy 0.079171 Eh
Sum of electronic and zero-point Energies -379.201097 Eh
Sum of electronic and thermal Energies -379.193142 Eh
Sum of electronic and thermal Enthalpies -379.192198 Eh
Sum of electronic and thermal Free Energies -379.234157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2324 3.4619 0.0031 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6275 -48.9458 -53.4544 1.3689 -0.0144 -0.0063

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