GENERAL INFO

Title: 000242422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O2
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: -1160.90037660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0372 1.9291 3.5078 4.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7829 -106.1438 -96.4584 -5.9641 -11.5154 2.1693

JOB |

Energies

Energy Value Units
SCF Done: -1160.90039200 Eh
Zero-point correction 0.194340 Eh
Thermal correction to Energy 0.208301 Eh
Thermal correction to Enthalpy 0.209246 Eh
Thermal correction to Gibbs Free Energy 0.152293 Eh
Sum of electronic and zero-point Energies -1160.706052 Eh
Sum of electronic and thermal Energies -1160.692091 Eh
Sum of electronic and thermal Enthalpies -1160.691146 Eh
Sum of electronic and thermal Free Energies -1160.748099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0178 0.0956 4.0020 4.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4627 -105.5523 -98.1768 0.8910 13.4766 2.9665

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