GENERAL INFO

Title: 000056911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 O 2 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: -1294.57050416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3354 1.6933 5.4724 6.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3423 -108.1148 -88.4383 0.8883 16.8921 -0.1132

JOB |

Energies

Energy Value Units
SCF Done: -1294.57045209 Eh
Zero-point correction 0.167746 Eh
Thermal correction to Energy 0.180930 Eh
Thermal correction to Enthalpy 0.181874 Eh
Thermal correction to Gibbs Free Energy 0.126374 Eh
Sum of electronic and zero-point Energies -1294.402706 Eh
Sum of electronic and thermal Energies -1294.389522 Eh
Sum of electronic and thermal Enthalpies -1294.388578 Eh
Sum of electronic and thermal Free Energies -1294.444078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5880 -2.2266 5.1096 6.6287

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8460 -107.6664 -86.8037 2.1165 -14.3901 -2.7797

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