GENERAL INFO

Title: 000115817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2 O 6 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: -2421.55759582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0654 -5.3535 -3.8021 10.4003

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7026 -163.7410 -165.1662 3.6949 -22.9970 -3.7591

JOB |

Energies

Energy Value Units
SCF Done: -2421.55762649 Eh
Zero-point correction 0.313176 Eh
Thermal correction to Energy 0.341437 Eh
Thermal correction to Enthalpy 0.342381 Eh
Thermal correction to Gibbs Free Energy 0.249253 Eh
Sum of electronic and zero-point Energies -2421.244451 Eh
Sum of electronic and thermal Energies -2421.216189 Eh
Sum of electronic and thermal Enthalpies -2421.215245 Eh
Sum of electronic and thermal Free Energies -2421.308374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6102 4.2571 5.6672 10.3998

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8531 -162.0928 -169.8335 -9.0374 25.2390 -1.1404

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