GENERAL INFO

Title: 000015212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1225.31184717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0318 0.6357 -1.1320 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0825 -120.2872 -125.1380 2.6960 6.1746 -0.8698

JOB |

Energies

Energy Value Units
SCF Done: -1225.31185448 Eh
Zero-point correction 0.344992 Eh
Thermal correction to Energy 0.365082 Eh
Thermal correction to Enthalpy 0.366026 Eh
Thermal correction to Gibbs Free Energy 0.294278 Eh
Sum of electronic and zero-point Energies -1224.966863 Eh
Sum of electronic and thermal Energies -1224.946772 Eh
Sum of electronic and thermal Enthalpies -1224.945828 Eh
Sum of electronic and thermal Free Energies -1225.017576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2225 0.1237 0.9256 2.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0532 -119.8119 -126.4356 1.4828 -6.6004 1.2207

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