GENERAL INFO

Title: 000065781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 5 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: -1551.41116864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2852 -2.5478 0.1184 4.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5847 -166.5515 -166.4958 13.2385 -9.4432 6.4457

JOB |

Energies

Energy Value Units
SCF Done: -1551.41108124 Eh
Zero-point correction 0.442544 Eh
Thermal correction to Energy 0.469348 Eh
Thermal correction to Enthalpy 0.470292 Eh
Thermal correction to Gibbs Free Energy 0.387192 Eh
Sum of electronic and zero-point Energies -1550.968537 Eh
Sum of electronic and thermal Energies -1550.941733 Eh
Sum of electronic and thermal Enthalpies -1550.940789 Eh
Sum of electronic and thermal Free Energies -1551.023889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3562 2.4266 -0.0803 4.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9144 -165.8065 -166.2636 -12.9300 9.1811 6.3812

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