GENERAL INFO

Title: 000013475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1189.42037641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6526 0.1846 -0.7353 1.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2753 -121.2607 -128.5063 10.1642 0.4899 -5.9231

JOB |

Energies

Energy Value Units
SCF Done: -1189.42031774 Eh
Zero-point correction 0.365858 Eh
Thermal correction to Energy 0.387771 Eh
Thermal correction to Enthalpy 0.388715 Eh
Thermal correction to Gibbs Free Energy 0.311346 Eh
Sum of electronic and zero-point Energies -1189.054460 Eh
Sum of electronic and thermal Energies -1189.032547 Eh
Sum of electronic and thermal Enthalpies -1189.031603 Eh
Sum of electronic and thermal Free Energies -1189.108971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6205 0.6708 -0.4750 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1126 -122.3688 -131.8749 11.5541 3.0816 -4.7645

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