GENERAL INFO

Title: 000257541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClN3
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: -1086.61328190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0969 0.8418 -0.0039 1.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5669 -95.5024 -96.7578 0.6502 0.0009 0.0110

JOB |

Energies

Energy Value Units
SCF Done: -1086.61325771 Eh
Zero-point correction 0.193152 Eh
Thermal correction to Energy 0.206051 Eh
Thermal correction to Enthalpy 0.206995 Eh
Thermal correction to Gibbs Free Energy 0.151902 Eh
Sum of electronic and zero-point Energies -1086.420106 Eh
Sum of electronic and thermal Energies -1086.407207 Eh
Sum of electronic and thermal Enthalpies -1086.406262 Eh
Sum of electronic and thermal Free Energies -1086.461356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1313 0.7951 -0.0019 1.3827

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5354 -95.3506 -96.7580 -0.0617 0.0047 0.0128

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