GENERAL INFO

Title: 000250825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3
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: -1010.55001884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4322 -2.5255 -0.2292 2.5724

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0635 -75.0219 -90.1194 2.3502 3.5503 4.6541

JOB |

Energies

Energy Value Units
SCF Done: -1010.54999074 Eh
Zero-point correction 0.184018 Eh
Thermal correction to Energy 0.196562 Eh
Thermal correction to Enthalpy 0.197506 Eh
Thermal correction to Gibbs Free Energy 0.144416 Eh
Sum of electronic and zero-point Energies -1010.365973 Eh
Sum of electronic and thermal Energies -1010.353429 Eh
Sum of electronic and thermal Enthalpies -1010.352484 Eh
Sum of electronic and thermal Free Energies -1010.405575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4385 2.5238 -0.2377 2.5726

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6351 -73.8392 -91.3428 -4.0708 -3.1385 1.5693

Report data Creative Commons License
This HTML file Creative Commons License