GENERAL INFO

Title: 000197209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1546.95387911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7201 2.0418 -0.1101 2.6721

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4187 -134.0317 -132.5934 8.1291 -2.1364 6.0395

JOB |

Energies

Energy Value Units
SCF Done: -1546.95389862 Eh
Zero-point correction 0.321470 Eh
Thermal correction to Energy 0.340334 Eh
Thermal correction to Enthalpy 0.341278 Eh
Thermal correction to Gibbs Free Energy 0.274188 Eh
Sum of electronic and zero-point Energies -1546.632429 Eh
Sum of electronic and thermal Energies -1546.613565 Eh
Sum of electronic and thermal Enthalpies -1546.612620 Eh
Sum of electronic and thermal Free Energies -1546.679710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2382 1.4576 -0.0871 2.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7248 -129.5467 -132.4133 4.6393 -3.3701 4.9617

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