GENERAL INFO

Title: 000272088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H26O8S
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: -1737.54529632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0753 0.1054 6.0597 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4092 -168.4417 -176.1847 -13.0764 15.8555 -11.4208

JOB |

Energies

Energy Value Units
SCF Done: -1737.54526720 Eh
Zero-point correction 0.424776 Eh
Thermal correction to Energy 0.454040 Eh
Thermal correction to Enthalpy 0.454984 Eh
Thermal correction to Gibbs Free Energy 0.363612 Eh
Sum of electronic and zero-point Energies -1737.120491 Eh
Sum of electronic and thermal Energies -1737.091227 Eh
Sum of electronic and thermal Enthalpies -1737.090283 Eh
Sum of electronic and thermal Free Energies -1737.181655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2209 5.1074 -2.6212 6.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7024 -179.1865 -177.7057 9.7798 -4.6553 4.1871

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