GENERAL INFO

Title: 000107593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 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: -1243.50829349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3324 -0.0601 -1.0758 1.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7571 -122.4570 -131.2744 0.3759 -0.5712 0.4429

JOB |

Energies

Energy Value Units
SCF Done: -1243.50833821 Eh
Zero-point correction 0.365483 Eh
Thermal correction to Energy 0.384782 Eh
Thermal correction to Enthalpy 0.385726 Eh
Thermal correction to Gibbs Free Energy 0.316939 Eh
Sum of electronic and zero-point Energies -1243.142855 Eh
Sum of electronic and thermal Energies -1243.123556 Eh
Sum of electronic and thermal Enthalpies -1243.122612 Eh
Sum of electronic and thermal Free Energies -1243.191399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0661 -0.3813 1.0584 1.1270

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0248 -138.2579 -131.1256 8.5224 -0.0746 0.2419

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