GENERAL INFO

Title: 000117460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 O 6 S 2
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: -2055.24307543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 -3.4798 0.0035 3.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0306 -172.1180 -182.0211 -0.1855 -41.2376 -0.0598

JOB |

Energies

Energy Value Units
SCF Done: -2055.24292773 Eh
Zero-point correction 0.318353 Eh
Thermal correction to Energy 0.345325 Eh
Thermal correction to Enthalpy 0.346269 Eh
Thermal correction to Gibbs Free Energy 0.257010 Eh
Sum of electronic and zero-point Energies -2054.924574 Eh
Sum of electronic and thermal Energies -2054.897603 Eh
Sum of electronic and thermal Enthalpies -2054.896659 Eh
Sum of electronic and thermal Free Energies -2054.985918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 0.0152 -3.4798 3.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.1763 -174.8857 -170.8788 36.8342 0.0847 -0.0310

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