GENERAL INFO

Title: 000155199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1049.02137928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5180 1.4086 -2.6277 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5931 -93.1218 -87.1687 1.1076 -2.3608 -5.5863

JOB |

Energies

Energy Value Units
SCF Done: -1049.02139032 Eh
Zero-point correction 0.216143 Eh
Thermal correction to Energy 0.231703 Eh
Thermal correction to Enthalpy 0.232647 Eh
Thermal correction to Gibbs Free Energy 0.170911 Eh
Sum of electronic and zero-point Energies -1048.805248 Eh
Sum of electronic and thermal Energies -1048.789687 Eh
Sum of electronic and thermal Enthalpies -1048.788743 Eh
Sum of electronic and thermal Free Energies -1048.850479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3871 1.6298 -2.7204 5.4132

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7467 -92.0180 -88.4404 -1.5011 2.9653 -5.9714

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