GENERAL INFO

Title: 000071823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1283.97528038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3014 -0.8247 -2.2490 3.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8555 -139.3319 -149.7464 3.7837 -1.6642 7.7192

JOB |

Energies

Energy Value Units
SCF Done: -1283.97527412 Eh
Zero-point correction 0.411971 Eh
Thermal correction to Energy 0.435469 Eh
Thermal correction to Enthalpy 0.436413 Eh
Thermal correction to Gibbs Free Energy 0.357780 Eh
Sum of electronic and zero-point Energies -1283.563303 Eh
Sum of electronic and thermal Energies -1283.539806 Eh
Sum of electronic and thermal Enthalpies -1283.538861 Eh
Sum of electronic and thermal Free Energies -1283.617494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4433 -0.4332 -2.2086 3.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5989 -137.7425 -149.5021 4.2557 -2.9388 7.2579

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