GENERAL INFO

Title: 000233991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7NOS
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: -950.585204848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6665 -0.0935 0.0002 0.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3964 -82.3128 -93.1455 2.0424 -0.0010 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -950.585205148 Eh
Zero-point correction 0.149208 Eh
Thermal correction to Energy 0.159837 Eh
Thermal correction to Enthalpy 0.160781 Eh
Thermal correction to Gibbs Free Energy 0.111870 Eh
Sum of electronic and zero-point Energies -950.435997 Eh
Sum of electronic and thermal Energies -950.425368 Eh
Sum of electronic and thermal Enthalpies -950.424424 Eh
Sum of electronic and thermal Free Energies -950.473335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6671 0.0891 -0.0002 0.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3827 -82.3150 -93.1455 -1.9923 0.0005 -0.0008

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