GENERAL INFO

Title: 000177732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1219.26780518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0151 0.3261 0.0301 1.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9937 -82.9361 -96.2278 0.1548 -0.3816 0.2852

JOB |

Energies

Energy Value Units
SCF Done: -1219.26779000 Eh
Zero-point correction 0.148223 Eh
Thermal correction to Energy 0.160179 Eh
Thermal correction to Enthalpy 0.161124 Eh
Thermal correction to Gibbs Free Energy 0.108153 Eh
Sum of electronic and zero-point Energies -1219.119567 Eh
Sum of electronic and thermal Energies -1219.107611 Eh
Sum of electronic and thermal Enthalpies -1219.106666 Eh
Sum of electronic and thermal Free Energies -1219.159637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0304 -0.2753 -0.0109 1.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6620 -82.8539 -96.2368 -1.1239 0.0372 0.0063

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