GENERAL INFO

Title: 000199151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118988
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: -1243.53439320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4472 0.4541 -1.6640 2.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9824 -131.1948 -134.9483 -6.6009 3.5552 2.6530

JOB |

Energies

Energy Value Units
SCF Done: -1243.53423957 Eh
Zero-point correction 0.365810 Eh
Thermal correction to Energy 0.385109 Eh
Thermal correction to Enthalpy 0.386054 Eh
Thermal correction to Gibbs Free Energy 0.317491 Eh
Sum of electronic and zero-point Energies -1243.168429 Eh
Sum of electronic and thermal Energies -1243.149130 Eh
Sum of electronic and thermal Enthalpies -1243.148186 Eh
Sum of electronic and thermal Free Energies -1243.216749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4604 0.2566 -1.6948 2.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7486 -131.1185 -135.0136 -6.3648 4.1493 2.3476

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