GENERAL INFO

Title: 000142688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 O 1 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: -1255.19396003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1025 -2.3666 1.5143 4.9724

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0505 -79.1593 -96.0380 -4.3585 8.3838 -0.1166

JOB |

Energies

Energy Value Units
SCF Done: -1255.19391682 Eh
Zero-point correction 0.128744 Eh
Thermal correction to Energy 0.139316 Eh
Thermal correction to Enthalpy 0.140260 Eh
Thermal correction to Gibbs Free Energy 0.091918 Eh
Sum of electronic and zero-point Energies -1255.065173 Eh
Sum of electronic and thermal Energies -1255.054601 Eh
Sum of electronic and thermal Enthalpies -1255.053657 Eh
Sum of electronic and thermal Free Energies -1255.101999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3430 1.7054 -1.7180 4.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1556 -77.7319 -96.4107 0.8084 -7.8423 -2.4374

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