GENERAL INFO

Title: 000099659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 3 O 3
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: -1201.49228959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4407 -0.0892 3.2823 5.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4723 -112.8690 -105.2636 -4.0130 6.7724 1.1320

JOB |

Energies

Energy Value Units
SCF Done: -1201.49234239 Eh
Zero-point correction 0.257342 Eh
Thermal correction to Energy 0.274281 Eh
Thermal correction to Enthalpy 0.275225 Eh
Thermal correction to Gibbs Free Energy 0.210113 Eh
Sum of electronic and zero-point Energies -1201.235001 Eh
Sum of electronic and thermal Energies -1201.218062 Eh
Sum of electronic and thermal Enthalpies -1201.217117 Eh
Sum of electronic and thermal Free Energies -1201.282230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4718 0.6083 3.1836 5.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4603 -111.5071 -106.4243 -1.7113 8.8178 2.8012

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