GENERAL INFO

Title: 000081281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 O 8 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: -1860.61551562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8658 5.5344 -0.1751 5.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4338 -134.6815 -149.9821 -4.0876 -20.3394 -2.9705

JOB |

Energies

Energy Value Units
SCF Done: -1860.61548947 Eh
Zero-point correction 0.226588 Eh
Thermal correction to Energy 0.250292 Eh
Thermal correction to Enthalpy 0.251236 Eh
Thermal correction to Gibbs Free Energy 0.172293 Eh
Sum of electronic and zero-point Energies -1860.388902 Eh
Sum of electronic and thermal Energies -1860.365197 Eh
Sum of electronic and thermal Enthalpies -1860.364253 Eh
Sum of electronic and thermal Free Energies -1860.443197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 5.4667 -0.0232 5.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8331 -134.3497 -148.9664 5.3499 -20.2318 3.3989

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