GENERAL INFO

Title: 000217023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H28N2OS
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: -1588.67515582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4382 -0.2645 1.6040 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5698 -177.7699 -177.8507 2.2566 -5.9230 4.3586

JOB |

Energies

Energy Value Units
SCF Done: -1588.67513121 Eh
Zero-point correction 0.473932 Eh
Thermal correction to Energy 0.502014 Eh
Thermal correction to Enthalpy 0.502958 Eh
Thermal correction to Gibbs Free Energy 0.411846 Eh
Sum of electronic and zero-point Energies -1588.201200 Eh
Sum of electronic and thermal Energies -1588.173117 Eh
Sum of electronic and thermal Enthalpies -1588.172173 Eh
Sum of electronic and thermal Free Energies -1588.263286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3176 -0.0738 1.7921 2.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4331 -177.2990 -177.1491 1.7542 -6.7324 4.4983

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