GENERAL INFO

Title: 000021830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1144.43507808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0313 0.0193 0.2524 1.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6334 -74.4729 -88.9644 2.0027 -0.9822 -2.9013

JOB |

Energies

Energy Value Units
SCF Done: -1144.43508980 Eh
Zero-point correction 0.164159 Eh
Thermal correction to Energy 0.174441 Eh
Thermal correction to Enthalpy 0.175385 Eh
Thermal correction to Gibbs Free Energy 0.126587 Eh
Sum of electronic and zero-point Energies -1144.270931 Eh
Sum of electronic and thermal Energies -1144.260649 Eh
Sum of electronic and thermal Enthalpies -1144.259704 Eh
Sum of electronic and thermal Free Energies -1144.308503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0290 -0.2555 0.0627 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4019 -88.8655 -74.6291 -0.3862 2.0100 3.0824

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