GENERAL INFO

Title: 000152377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 N 3 O 2
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: -1123.92839426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0607 -1.3741 2.4189 4.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9576 -94.3329 -86.5008 10.9837 -0.0167 1.7950

JOB |

Energies

Energy Value Units
SCF Done: -1123.92836996 Eh
Zero-point correction 0.205797 Eh
Thermal correction to Energy 0.222041 Eh
Thermal correction to Enthalpy 0.222985 Eh
Thermal correction to Gibbs Free Energy 0.157938 Eh
Sum of electronic and zero-point Energies -1123.722573 Eh
Sum of electronic and thermal Energies -1123.706329 Eh
Sum of electronic and thermal Enthalpies -1123.705385 Eh
Sum of electronic and thermal Free Energies -1123.770432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9674 -0.4829 2.8408 4.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5811 -89.3910 -91.9025 8.2554 6.3340 -3.5767

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