GENERAL INFO

Title: 000299227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2S
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: -933.586875088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8248 3.0879 -1.0742 3.7442

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9319 -83.6663 -84.7674 -7.6989 3.3344 -0.7801

JOB |

Energies

Energy Value Units
SCF Done: -933.586910766 Eh
Zero-point correction 0.153106 Eh
Thermal correction to Energy 0.164117 Eh
Thermal correction to Enthalpy 0.165061 Eh
Thermal correction to Gibbs Free Energy 0.115088 Eh
Sum of electronic and zero-point Energies -933.433805 Eh
Sum of electronic and thermal Energies -933.422794 Eh
Sum of electronic and thermal Enthalpies -933.421850 Eh
Sum of electronic and thermal Free Energies -933.471823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5933 -2.9872 1.5998 3.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8317 -85.3869 -84.6256 5.5155 -4.0787 -0.3413

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