GENERAL INFO

Title: 000276482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN5
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: -1196.06397157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2249 -3.8517 -0.4594 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1442 -114.6280 -107.3981 -7.2919 -5.6351 -5.0362

JOB |

Energies

Energy Value Units
SCF Done: -1196.06394291 Eh
Zero-point correction 0.207188 Eh
Thermal correction to Energy 0.221784 Eh
Thermal correction to Enthalpy 0.222728 Eh
Thermal correction to Gibbs Free Energy 0.163383 Eh
Sum of electronic and zero-point Energies -1195.856755 Eh
Sum of electronic and thermal Energies -1195.842159 Eh
Sum of electronic and thermal Enthalpies -1195.841215 Eh
Sum of electronic and thermal Free Energies -1195.900560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7041 -3.5511 0.2729 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1810 -111.4639 -106.8812 8.3656 -5.7613 3.7565

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