GENERAL INFO

Title: 000033319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21932
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: -1189.45437870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4572 -0.4471 0.5879 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1106 -119.8553 -132.4858 1.8232 -6.9620 4.6740

JOB |

Energies

Energy Value Units
SCF Done: -1189.45435584 Eh
Zero-point correction 0.368797 Eh
Thermal correction to Energy 0.389608 Eh
Thermal correction to Enthalpy 0.390553 Eh
Thermal correction to Gibbs Free Energy 0.317401 Eh
Sum of electronic and zero-point Energies -1189.085559 Eh
Sum of electronic and thermal Energies -1189.064747 Eh
Sum of electronic and thermal Enthalpies -1189.063803 Eh
Sum of electronic and thermal Free Energies -1189.136955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4105 0.4046 0.6498 0.8686

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4111 -119.1424 -133.7758 1.3730 6.7956 -3.6194

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