GENERAL INFO

Title: 000256903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4
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: -681.235615056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7089 -0.0007 2.6278 6.2846

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9712 -112.7216 -101.8908 -0.0009 5.7540 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -681.235602593 Eh
Zero-point correction 0.191879 Eh
Thermal correction to Energy 0.207087 Eh
Thermal correction to Enthalpy 0.208031 Eh
Thermal correction to Gibbs Free Energy 0.149945 Eh
Sum of electronic and zero-point Energies -681.043724 Eh
Sum of electronic and thermal Energies -681.028516 Eh
Sum of electronic and thermal Enthalpies -681.027572 Eh
Sum of electronic and thermal Free Energies -681.085658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8129 -0.0001 -2.3883 6.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3326 -112.7220 -102.5356 -0.0004 -4.8536 -0.0001

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