GENERAL INFO

Title: 000050316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4
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: -681.242462831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1305 0.0018 0.0018 7.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1310 -101.0512 -104.3600 0.0027 -0.0053 10.7056

JOB |

Energies

Energy Value Units
SCF Done: -681.242433705 Eh
Zero-point correction 0.189348 Eh
Thermal correction to Energy 0.205782 Eh
Thermal correction to Enthalpy 0.206726 Eh
Thermal correction to Gibbs Free Energy 0.145970 Eh
Sum of electronic and zero-point Energies -681.053085 Eh
Sum of electronic and thermal Energies -681.036652 Eh
Sum of electronic and thermal Enthalpies -681.035708 Eh
Sum of electronic and thermal Free Energies -681.096464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1311 -0.0023 -0.0004 7.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6321 -94.8446 -110.5679 -0.0014 0.0068 7.4508

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