GENERAL INFO

Title: 000012598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 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: -1569.00852855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1024 1.8646 2.4690 5.1383

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8560 -172.1413 -179.7226 -7.0641 0.6200 5.1343

JOB |

Energies

Energy Value Units
SCF Done: -1569.00853930 Eh
Zero-point correction 0.501944 Eh
Thermal correction to Energy 0.530303 Eh
Thermal correction to Enthalpy 0.531247 Eh
Thermal correction to Gibbs Free Energy 0.438879 Eh
Sum of electronic and zero-point Energies -1568.506596 Eh
Sum of electronic and thermal Energies -1568.478236 Eh
Sum of electronic and thermal Enthalpies -1568.477292 Eh
Sum of electronic and thermal Free Energies -1568.569660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0880 -1.8688 2.4876 5.1374

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.7615 -171.3594 -179.8432 -6.5206 -0.6736 -4.5130

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