GENERAL INFO

Title: 000208153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1684.84593919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3925 5.5184 1.2486 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5868 -172.4026 -183.0148 -15.6592 13.8495 -3.6393

JOB |

Energies

Energy Value Units
SCF Done: -1684.84591311 Eh
Zero-point correction 0.487851 Eh
Thermal correction to Energy 0.517169 Eh
Thermal correction to Enthalpy 0.518113 Eh
Thermal correction to Gibbs Free Energy 0.424877 Eh
Sum of electronic and zero-point Energies -1684.358063 Eh
Sum of electronic and thermal Energies -1684.328745 Eh
Sum of electronic and thermal Enthalpies -1684.327800 Eh
Sum of electronic and thermal Free Energies -1684.421036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6661 5.5253 1.0920 5.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4119 -175.3957 -182.6085 -14.2119 14.6521 -3.4091

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