GENERAL INFO

Title: 000035006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -1144.57332117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1993 -2.3522 -0.0071 7.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8800 -98.9568 -102.3757 7.3675 0.2388 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1144.57331148 Eh
Zero-point correction 0.268699 Eh
Thermal correction to Energy 0.286727 Eh
Thermal correction to Enthalpy 0.287671 Eh
Thermal correction to Gibbs Free Energy 0.219786 Eh
Sum of electronic and zero-point Energies -1144.304613 Eh
Sum of electronic and thermal Energies -1144.286585 Eh
Sum of electronic and thermal Enthalpies -1144.285641 Eh
Sum of electronic and thermal Free Energies -1144.353526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3030 2.0078 0.0502 7.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9002 -97.8202 -102.3753 4.8270 0.0648 -0.0623

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