GENERAL INFO

Title: 000058151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1413.24341713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4855 7.8585 -3.4882 8.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0958 -170.9163 -163.0596 -7.8124 9.1148 12.1506

JOB |

Energies

Energy Value Units
SCF Done: -1413.24336966 Eh
Zero-point correction 0.414373 Eh
Thermal correction to Energy 0.437816 Eh
Thermal correction to Enthalpy 0.438760 Eh
Thermal correction to Gibbs Free Energy 0.359369 Eh
Sum of electronic and zero-point Energies -1412.828997 Eh
Sum of electronic and thermal Energies -1412.805554 Eh
Sum of electronic and thermal Enthalpies -1412.804610 Eh
Sum of electronic and thermal Free Energies -1412.884001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9716 7.5624 2.6704 8.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1974 -168.2255 -160.2342 14.0569 9.8025 -8.6251

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