GENERAL INFO

Title: 000028582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 O 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: -1548.35287192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3855 1.1506 1.6498 2.0479

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1270 -133.6864 -134.5710 2.0107 1.9974 -2.2731

JOB |

Energies

Energy Value Units
SCF Done: -1548.35283975 Eh
Zero-point correction 0.352830 Eh
Thermal correction to Energy 0.375179 Eh
Thermal correction to Enthalpy 0.376123 Eh
Thermal correction to Gibbs Free Energy 0.299890 Eh
Sum of electronic and zero-point Energies -1548.000010 Eh
Sum of electronic and thermal Energies -1547.977661 Eh
Sum of electronic and thermal Enthalpies -1547.976717 Eh
Sum of electronic and thermal Free Energies -1548.052949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 -1.5794 1.3006 2.0472

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1121 -133.9271 -133.2770 2.4716 -1.8522 1.8177

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