GENERAL INFO

Title: 000269618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10OS
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: -973.790838609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1118 -4.0979 0.3094 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6127 -92.0993 -101.2858 -0.7281 0.2396 -0.7867

JOB |

Energies

Energy Value Units
SCF Done: -973.790833276 Eh
Zero-point correction 0.187182 Eh
Thermal correction to Energy 0.200233 Eh
Thermal correction to Enthalpy 0.201178 Eh
Thermal correction to Gibbs Free Energy 0.144275 Eh
Sum of electronic and zero-point Energies -973.603651 Eh
Sum of electronic and thermal Energies -973.590600 Eh
Sum of electronic and thermal Enthalpies -973.589656 Eh
Sum of electronic and thermal Free Energies -973.646558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9722 4.1445 0.0554 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3698 -91.3477 -101.3593 0.1905 -0.1189 -0.1870

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