GENERAL INFO

Title: 000035008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -1105.33074293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6907 -6.9081 0.0930 6.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8794 -100.0448 -96.2569 9.5299 -0.9251 0.1937

JOB |

Energies

Energy Value Units
SCF Done: -1105.33069899 Eh
Zero-point correction 0.240296 Eh
Thermal correction to Energy 0.256000 Eh
Thermal correction to Enthalpy 0.256944 Eh
Thermal correction to Gibbs Free Energy 0.195916 Eh
Sum of electronic and zero-point Energies -1105.090403 Eh
Sum of electronic and thermal Energies -1105.074699 Eh
Sum of electronic and thermal Enthalpies -1105.073755 Eh
Sum of electronic and thermal Free Energies -1105.134783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5828 6.7618 0.0680 6.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2009 -95.7742 -96.2520 9.7651 0.9174 -0.0492

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