GENERAL INFO

Title: 000182499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1296.46629556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4326 -2.3122 0.2592 2.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1550 -96.9201 -109.1325 6.3811 -1.2683 -1.1057

JOB |

Energies

Energy Value Units
SCF Done: -1296.46629923 Eh
Zero-point correction 0.177590 Eh
Thermal correction to Energy 0.194547 Eh
Thermal correction to Enthalpy 0.195491 Eh
Thermal correction to Gibbs Free Energy 0.129630 Eh
Sum of electronic and zero-point Energies -1296.288710 Eh
Sum of electronic and thermal Energies -1296.271752 Eh
Sum of electronic and thermal Enthalpies -1296.270808 Eh
Sum of electronic and thermal Free Energies -1296.336669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3782 -2.3341 -0.0930 2.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6680 -95.7409 -109.2287 -6.8395 -0.6130 0.2843

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