GENERAL INFO

Title: 000209656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 2 S 1
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: -1010.88041377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9913 4.0334 -0.0416 5.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6612 -97.3394 -90.2009 -1.1582 0.0335 -0.1583

JOB |

Energies

Energy Value Units
SCF Done: -1010.88041035 Eh
Zero-point correction 0.184172 Eh
Thermal correction to Energy 0.197501 Eh
Thermal correction to Enthalpy 0.198445 Eh
Thermal correction to Gibbs Free Energy 0.143699 Eh
Sum of electronic and zero-point Energies -1010.696238 Eh
Sum of electronic and thermal Energies -1010.682909 Eh
Sum of electronic and thermal Enthalpies -1010.681965 Eh
Sum of electronic and thermal Free Energies -1010.736711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1776 3.8403 -0.0480 5.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0043 -98.3248 -90.2113 -1.7202 0.0334 0.3191

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