GENERAL INFO

Title: 000141627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 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: -1143.20206449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 -0.3309 0.1335 0.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5404 -75.5798 -78.8175 -1.2965 -0.5469 -2.2616

JOB |

Energies

Energy Value Units
SCF Done: -1143.20204739 Eh
Zero-point correction 0.139618 Eh
Thermal correction to Energy 0.149616 Eh
Thermal correction to Enthalpy 0.150560 Eh
Thermal correction to Gibbs Free Energy 0.101894 Eh
Sum of electronic and zero-point Energies -1143.062430 Eh
Sum of electronic and thermal Energies -1143.052431 Eh
Sum of electronic and thermal Enthalpies -1143.051487 Eh
Sum of electronic and thermal Free Energies -1143.100153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0990 0.3321 0.1459 0.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7958 -75.5691 -78.4912 -1.2292 0.6507 2.3380

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