GENERAL INFO

Title: 000267345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O2
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: -1162.01780751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9344 -1.0189 0.3541 4.0796

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9830 -106.7451 -101.1800 1.4854 -1.7767 -0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1162.01775555 Eh
Zero-point correction 0.212092 Eh
Thermal correction to Energy 0.228330 Eh
Thermal correction to Enthalpy 0.229274 Eh
Thermal correction to Gibbs Free Energy 0.164371 Eh
Sum of electronic and zero-point Energies -1161.805663 Eh
Sum of electronic and thermal Energies -1161.789426 Eh
Sum of electronic and thermal Enthalpies -1161.788481 Eh
Sum of electronic and thermal Free Energies -1161.853384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9866 0.7601 0.4169 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9001 -106.8432 -101.1606 1.8602 1.8708 0.1447

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