GENERAL INFO

Title: 000067686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 S 2
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: -1563.01184219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8740 1.7580 4.7029 6.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4694 -129.0104 -135.7033 7.2668 12.9127 5.9813

JOB |

Energies

Energy Value Units
SCF Done: -1563.01177910 Eh
Zero-point correction 0.310324 Eh
Thermal correction to Energy 0.328653 Eh
Thermal correction to Enthalpy 0.329597 Eh
Thermal correction to Gibbs Free Energy 0.261756 Eh
Sum of electronic and zero-point Energies -1562.701455 Eh
Sum of electronic and thermal Energies -1562.683126 Eh
Sum of electronic and thermal Enthalpies -1562.682182 Eh
Sum of electronic and thermal Free Energies -1562.750023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2622 -3.1993 3.3250 6.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4088 -130.7055 -132.2673 10.9872 -6.1015 -5.7040

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