GENERAL INFO

Title: 000195236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 4 O 5
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: -2170.97220814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5954 0.7819 1.0922 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7602 -184.4072 -175.8005 -13.0990 2.8295 3.0067

JOB |

Energies

Energy Value Units
SCF Done: -2170.97211679 Eh
Zero-point correction 0.317220 Eh
Thermal correction to Energy 0.344435 Eh
Thermal correction to Enthalpy 0.345379 Eh
Thermal correction to Gibbs Free Energy 0.255392 Eh
Sum of electronic and zero-point Energies -2170.654897 Eh
Sum of electronic and thermal Energies -2170.627682 Eh
Sum of electronic and thermal Enthalpies -2170.626738 Eh
Sum of electronic and thermal Free Energies -2170.716725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6720 -0.5512 1.0473 2.9224

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7982 -186.4321 -175.1422 -13.7364 -0.9059 -2.4466

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