GENERAL INFO

Title: 000259720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O9S
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: -1889.02070690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2060 2.1861 -1.8716 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6872 -186.6261 -195.0929 4.2219 9.9171 -15.8095

JOB |

Energies

Energy Value Units
SCF Done: -1889.02065505 Eh
Zero-point correction 0.439880 Eh
Thermal correction to Energy 0.473001 Eh
Thermal correction to Enthalpy 0.473945 Eh
Thermal correction to Gibbs Free Energy 0.369491 Eh
Sum of electronic and zero-point Energies -1888.580775 Eh
Sum of electronic and thermal Energies -1888.547655 Eh
Sum of electronic and thermal Enthalpies -1888.546710 Eh
Sum of electronic and thermal Free Energies -1888.651164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5664 2.2584 -2.0771 3.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6587 -184.8143 -192.7670 10.5037 13.1338 -13.4529

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