GENERAL INFO

Title: 000117843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 Cl 1 N 4 O 8 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: -2490.50182911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6691 3.5589 0.4966 16.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4072 -260.0017 -201.9361 -27.7435 2.0523 10.2216

JOB |

Energies

Energy Value Units
SCF Done: -2490.50175680 Eh
Zero-point correction 0.422001 Eh
Thermal correction to Energy 0.459077 Eh
Thermal correction to Enthalpy 0.460021 Eh
Thermal correction to Gibbs Free Energy 0.343829 Eh
Sum of electronic and zero-point Energies -2490.079756 Eh
Sum of electronic and thermal Energies -2490.042680 Eh
Sum of electronic and thermal Enthalpies -2490.041736 Eh
Sum of electronic and thermal Free Energies -2490.157927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.6646 -3.4291 1.1486 16.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-259.1527 -260.1943 -200.7373 -26.1110 1.3035 -5.1671

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