GENERAL INFO

Title: 000130146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 3 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: -1662.66111951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 -5.6089 -2.9127 6.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8382 -187.4046 -185.5966 8.6598 -2.0240 -6.4148

JOB |

Energies

Energy Value Units
SCF Done: -1662.66094881 Eh
Zero-point correction 0.465373 Eh
Thermal correction to Energy 0.496832 Eh
Thermal correction to Enthalpy 0.497777 Eh
Thermal correction to Gibbs Free Energy 0.397365 Eh
Sum of electronic and zero-point Energies -1662.195576 Eh
Sum of electronic and thermal Energies -1662.164116 Eh
Sum of electronic and thermal Enthalpies -1662.163172 Eh
Sum of electronic and thermal Free Energies -1662.263584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3762 5.8075 -2.5374 6.3488

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7130 -182.4816 -184.5591 16.4000 0.6297 5.4927

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