GENERAL INFO

Title: 000041947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2 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: -1068.59717684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9863 0.6832 1.2341 1.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5662 -102.1715 -103.4753 0.7608 3.7983 3.5918

JOB |

Energies

Energy Value Units
SCF Done: -1068.59714701 Eh
Zero-point correction 0.247718 Eh
Thermal correction to Energy 0.263330 Eh
Thermal correction to Enthalpy 0.264274 Eh
Thermal correction to Gibbs Free Energy 0.204131 Eh
Sum of electronic and zero-point Energies -1068.349429 Eh
Sum of electronic and thermal Energies -1068.333817 Eh
Sum of electronic and thermal Enthalpies -1068.332873 Eh
Sum of electronic and thermal Free Energies -1068.393016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9177 0.7635 1.2398 1.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3036 -101.5490 -103.3795 1.0247 3.9514 3.8777

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