GENERAL INFO

Title: 000017308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11804
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: -876.899571129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3406 -3.2813 2.0210 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8657 -70.9179 -83.5194 -10.1232 -5.5195 -2.8630

JOB |

Energies

Energy Value Units
SCF Done: -876.899570585 Eh
Zero-point correction 0.178729 Eh
Thermal correction to Energy 0.191311 Eh
Thermal correction to Enthalpy 0.192255 Eh
Thermal correction to Gibbs Free Energy 0.137760 Eh
Sum of electronic and zero-point Energies -876.720842 Eh
Sum of electronic and thermal Energies -876.708259 Eh
Sum of electronic and thermal Enthalpies -876.707315 Eh
Sum of electronic and thermal Free Energies -876.761811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4756 -2.8732 2.4930 4.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0277 -71.1469 -81.9897 -11.8376 -4.0215 -3.2025

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