GENERAL INFO

Title: 000041949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1257.73554122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7722 -0.6344 4.3245 4.4385

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8365 -126.1340 -129.3576 4.3289 27.7684 -3.4660

JOB |

Energies

Energy Value Units
SCF Done: -1257.73552889 Eh
Zero-point correction 0.265447 Eh
Thermal correction to Energy 0.284932 Eh
Thermal correction to Enthalpy 0.285876 Eh
Thermal correction to Gibbs Free Energy 0.215130 Eh
Sum of electronic and zero-point Energies -1257.470082 Eh
Sum of electronic and thermal Energies -1257.450597 Eh
Sum of electronic and thermal Enthalpies -1257.449653 Eh
Sum of electronic and thermal Free Energies -1257.520399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7366 -0.5862 4.3376 4.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0574 -126.1230 -129.6669 4.4504 26.0049 -2.7587

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