GENERAL INFO

Title: 000265506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2O2S2
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: -1795.39178173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4487 -3.4870 -2.6218 6.2309

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7702 -159.6023 -166.1300 -30.6050 3.8368 -12.0619

JOB |

Energies

Energy Value Units
SCF Done: -1795.39179505 Eh
Zero-point correction 0.436321 Eh
Thermal correction to Energy 0.465382 Eh
Thermal correction to Enthalpy 0.466326 Eh
Thermal correction to Gibbs Free Energy 0.370746 Eh
Sum of electronic and zero-point Energies -1794.955474 Eh
Sum of electronic and thermal Energies -1794.926413 Eh
Sum of electronic and thermal Enthalpies -1794.925469 Eh
Sum of electronic and thermal Free Energies -1795.021049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8334 -3.9566 2.9097 6.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2000 -167.5509 -165.5515 -30.2184 11.5257 -4.9949

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