GENERAL INFO

Title: 000277895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2S
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: -1237.82273245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2499 -3.4510 -0.1491 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0892 -102.0347 -123.5381 19.3181 3.7319 4.4924

JOB |

Energies

Energy Value Units
SCF Done: -1237.82273792 Eh
Zero-point correction 0.275525 Eh
Thermal correction to Energy 0.295717 Eh
Thermal correction to Enthalpy 0.296661 Eh
Thermal correction to Gibbs Free Energy 0.221716 Eh
Sum of electronic and zero-point Energies -1237.547213 Eh
Sum of electronic and thermal Energies -1237.527021 Eh
Sum of electronic and thermal Enthalpies -1237.526077 Eh
Sum of electronic and thermal Free Energies -1237.601022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3057 4.9386 -0.5362 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7682 -122.9475 -124.5974 -26.4288 0.5417 0.6223

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