GENERAL INFO

Title: 000144187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 1 S 1
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: -957.554411188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5444 3.2227 1.1771 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7796 -105.0655 -101.5544 -3.7804 -0.7424 -1.5404

JOB |

Energies

Energy Value Units
SCF Done: -957.554395069 Eh
Zero-point correction 0.265607 Eh
Thermal correction to Energy 0.282278 Eh
Thermal correction to Enthalpy 0.283222 Eh
Thermal correction to Gibbs Free Energy 0.218347 Eh
Sum of electronic and zero-point Energies -957.288788 Eh
Sum of electronic and thermal Energies -957.272117 Eh
Sum of electronic and thermal Enthalpies -957.271173 Eh
Sum of electronic and thermal Free Energies -957.336048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4354 2.4642 0.2484 3.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6244 -95.4010 -101.1099 7.5666 0.6533 -0.5317

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