GENERAL INFO

Title: 000275953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26O8S2
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: -2211.48170696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -8.1509 -0.0039 8.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5830 -152.0143 -212.4646 0.0499 -23.0312 0.0083

JOB |

Energies

Energy Value Units
SCF Done: -2211.48161863 Eh
Zero-point correction 0.433303 Eh
Thermal correction to Energy 0.465889 Eh
Thermal correction to Enthalpy 0.466833 Eh
Thermal correction to Gibbs Free Energy 0.363922 Eh
Sum of electronic and zero-point Energies -2211.048316 Eh
Sum of electronic and thermal Energies -2211.015730 Eh
Sum of electronic and thermal Enthalpies -2211.014786 Eh
Sum of electronic and thermal Free Energies -2211.117697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1515 0.0006 0.0065 8.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4140 -248.0780 -197.9707 0.0651 0.0010 -3.7806

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