GENERAL INFO

Title: 000215007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19ClN2S2
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: -2023.58305025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2120 3.6117 0.6724 3.8685

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3169 -162.1783 -145.1993 13.1579 6.4410 -4.9852

JOB |

Energies

Energy Value Units
SCF Done: -2023.58303671 Eh
Zero-point correction 0.318137 Eh
Thermal correction to Energy 0.341495 Eh
Thermal correction to Enthalpy 0.342439 Eh
Thermal correction to Gibbs Free Energy 0.257852 Eh
Sum of electronic and zero-point Energies -2023.264899 Eh
Sum of electronic and thermal Energies -2023.241542 Eh
Sum of electronic and thermal Enthalpies -2023.240598 Eh
Sum of electronic and thermal Free Energies -2023.325185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0304 3.6257 0.8692 3.8682

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4037 -161.3660 -146.0060 13.2424 7.2448 -6.2116

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