GENERAL INFO

Title: 000147117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 Cl 2 N 5 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: -2001.86157468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4363 -0.0367 -4.0082 4.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6616 -172.7692 -168.7094 -50.6213 10.1100 3.2923

JOB |

Energies

Energy Value Units
SCF Done: -2001.86155346 Eh
Zero-point correction 0.339662 Eh
Thermal correction to Energy 0.366274 Eh
Thermal correction to Enthalpy 0.367219 Eh
Thermal correction to Gibbs Free Energy 0.274963 Eh
Sum of electronic and zero-point Energies -2001.521891 Eh
Sum of electronic and thermal Energies -2001.495279 Eh
Sum of electronic and thermal Enthalpies -2001.494335 Eh
Sum of electronic and thermal Free Energies -2001.586590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4879 0.0967 3.9753 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0203 -174.1243 -167.6187 50.3748 9.3520 -2.6572

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