GENERAL INFO

Title: 000215012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25ClN2S2
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: -2141.33555266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2313 -0.5557 -2.7954 3.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3316 -179.7474 -164.1972 -11.9592 -2.1802 -1.0648

JOB |

Energies

Energy Value Units
SCF Done: -2141.33556281 Eh
Zero-point correction 0.401511 Eh
Thermal correction to Energy 0.428320 Eh
Thermal correction to Enthalpy 0.429264 Eh
Thermal correction to Gibbs Free Energy 0.337526 Eh
Sum of electronic and zero-point Energies -2140.934051 Eh
Sum of electronic and thermal Energies -2140.907243 Eh
Sum of electronic and thermal Enthalpies -2140.906298 Eh
Sum of electronic and thermal Free Energies -2140.998037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 0.2496 2.8025 3.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0860 -179.6675 -165.9853 10.1900 -5.7782 6.0148

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