GENERAL INFO

Title: 000003942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1471.20914292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5698 -1.0875 -1.3838 9.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4701 -98.5959 -120.2220 -2.4715 0.1981 -2.4421

JOB |

Energies

Energy Value Units
SCF Done: -1471.20909823 Eh
Zero-point correction 0.321871 Eh
Thermal correction to Energy 0.340327 Eh
Thermal correction to Enthalpy 0.341272 Eh
Thermal correction to Gibbs Free Energy 0.274322 Eh
Sum of electronic and zero-point Energies -1470.887227 Eh
Sum of electronic and thermal Energies -1470.868771 Eh
Sum of electronic and thermal Enthalpies -1470.867827 Eh
Sum of electronic and thermal Free Energies -1470.934776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5452 -1.1217 1.9444 9.8056

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8812 -98.4296 -119.6725 3.7088 -0.1433 2.5316

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