GENERAL INFO

Title: 000269837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H22O3S
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: -1625.83739385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2297 -3.9589 2.2559 7.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5684 -180.5522 -174.9603 -38.9162 17.1368 6.1416

JOB |

Energies

Energy Value Units
SCF Done: -1625.83736349 Eh
Zero-point correction 0.402793 Eh
Thermal correction to Energy 0.429586 Eh
Thermal correction to Enthalpy 0.430531 Eh
Thermal correction to Gibbs Free Energy 0.341312 Eh
Sum of electronic and zero-point Energies -1625.434570 Eh
Sum of electronic and thermal Energies -1625.407777 Eh
Sum of electronic and thermal Enthalpies -1625.406833 Eh
Sum of electronic and thermal Free Energies -1625.496051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2350 4.0917 -1.9878 7.7180

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.1419 -180.6802 -174.0448 38.4410 -14.5566 5.3000

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