GENERAL INFO

Title: 000126936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 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: -1554.62220308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0800 2.6161 -8.2191 9.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.4784 -158.2085 -189.0251 -7.9592 -6.9476 9.5603

JOB |

Energies

Energy Value Units
SCF Done: -1554.62224169 Eh
Zero-point correction 0.484342 Eh
Thermal correction to Energy 0.509716 Eh
Thermal correction to Enthalpy 0.510660 Eh
Thermal correction to Gibbs Free Energy 0.430506 Eh
Sum of electronic and zero-point Energies -1554.137900 Eh
Sum of electronic and thermal Energies -1554.112526 Eh
Sum of electronic and thermal Enthalpies -1554.111582 Eh
Sum of electronic and thermal Free Energies -1554.191736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1122 1.3893 -8.4967 9.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9417 -156.5971 -190.7762 -10.0988 -6.1963 5.2946

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