GENERAL INFO

Title: 000229812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14ClN3O2
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: -1163.25981597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 -1.5580 -1.3271 2.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5993 -106.9606 -100.4773 15.8114 -6.2999 -5.9550

JOB |

Energies

Energy Value Units
SCF Done: -1163.25981380 Eh
Zero-point correction 0.233984 Eh
Thermal correction to Energy 0.250547 Eh
Thermal correction to Enthalpy 0.251491 Eh
Thermal correction to Gibbs Free Energy 0.189939 Eh
Sum of electronic and zero-point Energies -1163.025830 Eh
Sum of electronic and thermal Energies -1163.009267 Eh
Sum of electronic and thermal Enthalpies -1163.008323 Eh
Sum of electronic and thermal Free Energies -1163.069875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4211 1.5020 -1.3254 2.0470

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5727 -115.7288 -102.1362 4.9275 5.9019 2.3422

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