GENERAL INFO

Title: 000151777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1143.75312851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5268 -0.1123 -4.3131 4.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4265 -114.6926 -107.8767 -10.1333 -6.2625 3.0975

JOB |

Energies

Energy Value Units
SCF Done: -1143.75320950 Eh
Zero-point correction 0.248617 Eh
Thermal correction to Energy 0.266422 Eh
Thermal correction to Enthalpy 0.267366 Eh
Thermal correction to Gibbs Free Energy 0.199941 Eh
Sum of electronic and zero-point Energies -1143.504593 Eh
Sum of electronic and thermal Energies -1143.486787 Eh
Sum of electronic and thermal Enthalpies -1143.485843 Eh
Sum of electronic and thermal Free Energies -1143.553268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9855 0.5887 -4.1925 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7473 -105.8189 -109.5881 -11.5784 1.6516 -6.0646

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