GENERAL INFO

Title: 000041394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 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: -1356.70546917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8226 -2.3464 1.5627 3.9893

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2670 -156.8965 -144.1897 6.5934 -14.9563 7.8392

JOB |

Energies

Energy Value Units
SCF Done: -1356.70536386 Eh
Zero-point correction 0.374493 Eh
Thermal correction to Energy 0.395792 Eh
Thermal correction to Enthalpy 0.396737 Eh
Thermal correction to Gibbs Free Energy 0.323418 Eh
Sum of electronic and zero-point Energies -1356.330871 Eh
Sum of electronic and thermal Energies -1356.309572 Eh
Sum of electronic and thermal Enthalpies -1356.308627 Eh
Sum of electronic and thermal Free Energies -1356.381946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3261 -1.7113 -1.3898 3.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2528 -153.5578 -143.5374 -9.0909 -15.8318 -2.9489

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