GENERAL INFO

Title: 000253996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157842
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: -1163.23734515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1057 -1.0501 0.5955 1.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1536 -103.5729 -104.0087 6.2914 -2.1851 5.8229

JOB |

Energies

Energy Value Units
SCF Done: -1163.23733703 Eh
Zero-point correction 0.236174 Eh
Thermal correction to Energy 0.252204 Eh
Thermal correction to Enthalpy 0.253148 Eh
Thermal correction to Gibbs Free Energy 0.189986 Eh
Sum of electronic and zero-point Energies -1163.001163 Eh
Sum of electronic and thermal Energies -1162.985133 Eh
Sum of electronic and thermal Enthalpies -1162.984189 Eh
Sum of electronic and thermal Free Energies -1163.047351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1157 1.0306 0.6270 1.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0262 -102.9877 -104.3578 6.1321 2.2726 -5.7241

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