GENERAL INFO

Title: 000035890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 1 O 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: -1224.11169810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1440 -0.2388 0.9044 1.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9088 -120.1167 -133.6395 -0.5892 -0.7450 2.3880

JOB |

Energies

Energy Value Units
SCF Done: -1224.11164594 Eh
Zero-point correction 0.321828 Eh
Thermal correction to Energy 0.340665 Eh
Thermal correction to Enthalpy 0.341609 Eh
Thermal correction to Gibbs Free Energy 0.273853 Eh
Sum of electronic and zero-point Energies -1223.789818 Eh
Sum of electronic and thermal Energies -1223.770981 Eh
Sum of electronic and thermal Enthalpies -1223.770037 Eh
Sum of electronic and thermal Free Energies -1223.837793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1520 0.0837 -0.9209 1.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9885 -119.6908 -133.7866 0.6763 0.5842 0.0307

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