GENERAL INFO

Title: 000265495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H24O3S
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: -1589.07952078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7905 -2.8118 1.6394 3.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9044 -167.5030 -174.4535 -8.2978 8.0421 1.7839

JOB |

Energies

Energy Value Units
SCF Done: -1589.07953548 Eh
Zero-point correction 0.422073 Eh
Thermal correction to Energy 0.448064 Eh
Thermal correction to Enthalpy 0.449008 Eh
Thermal correction to Gibbs Free Energy 0.362890 Eh
Sum of electronic and zero-point Energies -1588.657462 Eh
Sum of electronic and thermal Energies -1588.631471 Eh
Sum of electronic and thermal Enthalpies -1588.630527 Eh
Sum of electronic and thermal Free Energies -1588.716645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2258 2.6580 1.6278 3.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7418 -165.7455 -172.0912 -6.8737 -8.4351 0.4976

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