GENERAL INFO

Title: 000296157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O2S2
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: -1791.79819583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 -1.5310 -3.6592 4.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8969 -157.9511 -167.7878 -9.8314 -22.2506 -11.4157

JOB |

Energies

Energy Value Units
SCF Done: -1791.79828134 Eh
Zero-point correction 0.372884 Eh
Thermal correction to Energy 0.397648 Eh
Thermal correction to Enthalpy 0.398592 Eh
Thermal correction to Gibbs Free Energy 0.315598 Eh
Sum of electronic and zero-point Energies -1791.425397 Eh
Sum of electronic and thermal Energies -1791.400634 Eh
Sum of electronic and thermal Enthalpies -1791.399690 Eh
Sum of electronic and thermal Free Energies -1791.482684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1041 2.2745 -3.4073 4.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4635 -166.5030 -165.9481 -1.7817 12.4690 17.4360

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