GENERAL INFO

Title: 000020460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14842
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: -1105.32915016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7395 6.2402 0.0029 7.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2997 -105.4268 -95.8185 -5.9963 0.0458 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1105.32914637 Eh
Zero-point correction 0.240644 Eh
Thermal correction to Energy 0.256492 Eh
Thermal correction to Enthalpy 0.257436 Eh
Thermal correction to Gibbs Free Energy 0.195500 Eh
Sum of electronic and zero-point Energies -1105.088503 Eh
Sum of electronic and thermal Energies -1105.072654 Eh
Sum of electronic and thermal Enthalpies -1105.071710 Eh
Sum of electronic and thermal Free Energies -1105.133647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8913 -5.3873 0.0258 7.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9880 -100.8507 -95.8192 -8.1326 -0.0218 0.0568

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