GENERAL INFO

Title: 000296939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26O6S2
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: -2099.22664313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1072 -1.2980 1.2982 1.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4954 -172.8842 -205.9154 1.7068 -25.2515 12.0401

JOB |

Energies

Energy Value Units
SCF Done: -2099.22663957 Eh
Zero-point correction 0.429779 Eh
Thermal correction to Energy 0.462303 Eh
Thermal correction to Enthalpy 0.463247 Eh
Thermal correction to Gibbs Free Energy 0.362504 Eh
Sum of electronic and zero-point Energies -2098.796860 Eh
Sum of electronic and thermal Energies -2098.764337 Eh
Sum of electronic and thermal Enthalpies -2098.763393 Eh
Sum of electronic and thermal Free Energies -2098.864136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3072 -0.5035 1.7414 1.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0113 -174.3914 -206.5793 -6.3097 -23.1089 -12.1393

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