GENERAL INFO

Title: 000213287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26O2S
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: -1439.03901187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4423 0.4240 1.3325 2.8143

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0826 -148.1352 -165.8344 -11.7058 0.3373 4.6204

JOB |

Energies

Energy Value Units
SCF Done: -1439.03890651 Eh
Zero-point correction 0.422515 Eh
Thermal correction to Energy 0.449049 Eh
Thermal correction to Enthalpy 0.449993 Eh
Thermal correction to Gibbs Free Energy 0.361558 Eh
Sum of electronic and zero-point Energies -1438.616392 Eh
Sum of electronic and thermal Energies -1438.589857 Eh
Sum of electronic and thermal Enthalpies -1438.588913 Eh
Sum of electronic and thermal Free Energies -1438.677348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3532 -1.0064 -1.1721 2.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3305 -152.1353 -166.2650 10.8857 0.5440 4.3197

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