GENERAL INFO

Title: 000073655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 1 N 4 O 6
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: -1748.67291863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6014 -4.1154 -1.2196 5.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6543 -173.7624 -162.0194 2.6210 7.3977 4.1930

JOB |

Energies

Energy Value Units
SCF Done: -1748.67287454 Eh
Zero-point correction 0.326250 Eh
Thermal correction to Energy 0.351201 Eh
Thermal correction to Enthalpy 0.352146 Eh
Thermal correction to Gibbs Free Energy 0.270550 Eh
Sum of electronic and zero-point Energies -1748.346625 Eh
Sum of electronic and thermal Energies -1748.321673 Eh
Sum of electronic and thermal Enthalpies -1748.320729 Eh
Sum of electronic and thermal Free Energies -1748.402325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3542 -5.3883 -0.7269 5.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5487 -180.4392 -163.4350 6.4340 8.8706 1.8416

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