GENERAL INFO

Title: 000166415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 N 6 O 5 S 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: -2679.25307938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3577 3.8413 -3.0463 8.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7345 -210.3278 -213.8415 -1.6053 8.5077 2.7286

JOB |

Energies

Energy Value Units
SCF Done: -2679.25310483 Eh
Zero-point correction 0.344616 Eh
Thermal correction to Energy 0.377208 Eh
Thermal correction to Enthalpy 0.378152 Eh
Thermal correction to Gibbs Free Energy 0.276555 Eh
Sum of electronic and zero-point Energies -2678.908489 Eh
Sum of electronic and thermal Energies -2678.875897 Eh
Sum of electronic and thermal Enthalpies -2678.874953 Eh
Sum of electronic and thermal Free Energies -2678.976550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7087 4.2085 1.0189 8.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3384 -211.5559 -210.1023 2.0903 5.3330 -1.3444

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