GENERAL INFO

Title: 000024177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -952.990545593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7061 -1.5743 -1.9922 5.3474

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4257 -84.6164 -93.1243 7.7208 4.7252 -0.2892

JOB |

Energies

Energy Value Units
SCF Done: -952.990567332 Eh
Zero-point correction 0.193900 Eh
Thermal correction to Energy 0.206020 Eh
Thermal correction to Enthalpy 0.206964 Eh
Thermal correction to Gibbs Free Energy 0.154859 Eh
Sum of electronic and zero-point Energies -952.796668 Eh
Sum of electronic and thermal Energies -952.784548 Eh
Sum of electronic and thermal Enthalpies -952.783604 Eh
Sum of electronic and thermal Free Energies -952.835709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8271 -0.8412 2.1418 5.3475

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1746 -83.0400 -93.3096 -8.3756 4.2923 -0.2064

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