GENERAL INFO

Title: 000185054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -933.517506614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2468 2.2251 0.2092 3.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7986 -81.5532 -85.9996 4.9365 -0.6475 0.1535

JOB |

Energies

Energy Value Units
SCF Done: -933.517508416 Eh
Zero-point correction 0.148600 Eh
Thermal correction to Energy 0.161938 Eh
Thermal correction to Enthalpy 0.162882 Eh
Thermal correction to Gibbs Free Energy 0.105786 Eh
Sum of electronic and zero-point Energies -933.368909 Eh
Sum of electronic and thermal Energies -933.355571 Eh
Sum of electronic and thermal Enthalpies -933.354627 Eh
Sum of electronic and thermal Free Energies -933.411723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1349 2.3421 0.0048 3.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0694 -81.4792 -86.0316 -3.7634 -0.0162 -0.0112

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