GENERAL INFO

Title: 000265993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166174
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: -1162.01738561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9842 -0.9897 0.3490 4.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7499 -106.4469 -101.1880 -0.0259 -1.1461 0.0239

JOB |

Energies

Energy Value Units
SCF Done: -1162.01740097 Eh
Zero-point correction 0.211974 Eh
Thermal correction to Energy 0.228256 Eh
Thermal correction to Enthalpy 0.229200 Eh
Thermal correction to Gibbs Free Energy 0.164011 Eh
Sum of electronic and zero-point Energies -1161.805427 Eh
Sum of electronic and thermal Energies -1161.789145 Eh
Sum of electronic and thermal Enthalpies -1161.788201 Eh
Sum of electronic and thermal Free Energies -1161.853390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0330 0.7469 0.3885 4.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8151 -106.2446 -101.1931 0.6769 1.2000 -0.1097

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