GENERAL INFO

Title: 000167102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1 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: -876.896610735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2777 1.0821 -0.3352 2.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6201 -78.9755 -79.1384 3.5063 1.5322 -5.0903

JOB |

Energies

Energy Value Units
SCF Done: -876.896596555 Eh
Zero-point correction 0.181218 Eh
Thermal correction to Energy 0.193739 Eh
Thermal correction to Enthalpy 0.194683 Eh
Thermal correction to Gibbs Free Energy 0.139383 Eh
Sum of electronic and zero-point Energies -876.715378 Eh
Sum of electronic and thermal Energies -876.702858 Eh
Sum of electronic and thermal Enthalpies -876.701913 Eh
Sum of electronic and thermal Free Energies -876.757213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1820 -1.2980 0.1656 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4598 -75.7892 -82.0067 -4.1194 -1.1263 -4.3717

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