GENERAL INFO

Title: 000193324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 7 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: -1740.89043431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4716 4.9222 -0.1540 6.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.6413 -184.0427 -181.7301 1.4872 21.0823 1.8397

JOB |

Energies

Energy Value Units
SCF Done: -1740.89040123 Eh
Zero-point correction 0.480730 Eh
Thermal correction to Energy 0.509428 Eh
Thermal correction to Enthalpy 0.510372 Eh
Thermal correction to Gibbs Free Energy 0.422083 Eh
Sum of electronic and zero-point Energies -1740.409671 Eh
Sum of electronic and thermal Energies -1740.380974 Eh
Sum of electronic and thermal Enthalpies -1740.380029 Eh
Sum of electronic and thermal Free Energies -1740.468318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4128 4.9654 -0.0124 6.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-297.8707 -184.0953 -181.6557 1.5029 21.0493 1.8281

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