GENERAL INFO

Title: 000170795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 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: -1587.54980532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7924 -8.4059 -0.2007 8.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8158 -177.4320 -173.0379 -13.4185 -5.4065 -11.6415

JOB |

Energies

Energy Value Units
SCF Done: -1587.54970679 Eh
Zero-point correction 0.460454 Eh
Thermal correction to Energy 0.490042 Eh
Thermal correction to Enthalpy 0.490986 Eh
Thermal correction to Gibbs Free Energy 0.396303 Eh
Sum of electronic and zero-point Energies -1587.089252 Eh
Sum of electronic and thermal Energies -1587.059665 Eh
Sum of electronic and thermal Enthalpies -1587.058720 Eh
Sum of electronic and thermal Free Energies -1587.153404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7059 8.2212 -0.9217 8.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4593 -177.6774 -175.7133 -4.7361 2.7755 13.7736

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