GENERAL INFO

Title: 000097740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 4 O 1
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: -1140.97422066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6536 1.9312 -0.5367 7.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1811 -103.9736 -99.3389 2.3341 1.6688 0.1044

JOB |

Energies

Energy Value Units
SCF Done: -1140.97416648 Eh
Zero-point correction 0.205926 Eh
Thermal correction to Energy 0.218202 Eh
Thermal correction to Enthalpy 0.219147 Eh
Thermal correction to Gibbs Free Energy 0.166522 Eh
Sum of electronic and zero-point Energies -1140.768240 Eh
Sum of electronic and thermal Energies -1140.755964 Eh
Sum of electronic and thermal Enthalpies -1140.755020 Eh
Sum of electronic and thermal Free Energies -1140.807645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7404 1.4695 0.7210 7.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4324 -103.4719 -99.3857 -1.7799 1.4364 -0.5008

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