GENERAL INFO

Title: 000297241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO8S
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: -1830.89748337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6818 2.4517 1.2070 6.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0310 -171.6406 -182.9846 -3.1978 3.9601 13.2670

JOB |

Energies

Energy Value Units
SCF Done: -1830.89745576 Eh
Zero-point correction 0.446289 Eh
Thermal correction to Energy 0.480289 Eh
Thermal correction to Enthalpy 0.481233 Eh
Thermal correction to Gibbs Free Energy 0.375429 Eh
Sum of electronic and zero-point Energies -1830.451167 Eh
Sum of electronic and thermal Energies -1830.417167 Eh
Sum of electronic and thermal Enthalpies -1830.416223 Eh
Sum of electronic and thermal Free Energies -1830.522027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9877 -1.3121 -1.4726 6.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5975 -176.7024 -177.6710 2.6191 -4.2557 13.8235

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