GENERAL INFO

Title: 000198771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 O 3 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: -1103.19633563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4401 0.4919 2.2219 2.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3565 -98.4669 -105.3390 16.3639 15.1727 -0.3643

JOB |

Energies

Energy Value Units
SCF Done: -1103.19634434 Eh
Zero-point correction 0.199944 Eh
Thermal correction to Energy 0.214992 Eh
Thermal correction to Enthalpy 0.215936 Eh
Thermal correction to Gibbs Free Energy 0.156440 Eh
Sum of electronic and zero-point Energies -1102.996400 Eh
Sum of electronic and thermal Energies -1102.981352 Eh
Sum of electronic and thermal Enthalpies -1102.980408 Eh
Sum of electronic and thermal Free Energies -1103.039904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4022 0.9272 -2.1039 2.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2061 -98.2117 -104.4979 -19.0572 12.3920 1.4534

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