GENERAL INFO

Title: 000281472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S
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: -1295.79759995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8473 4.5661 3.0919 8.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8373 -126.7913 -133.2365 -3.9854 0.3328 -9.6562

JOB |

Energies

Energy Value Units
SCF Done: -1295.79760507 Eh
Zero-point correction 0.271659 Eh
Thermal correction to Energy 0.291339 Eh
Thermal correction to Enthalpy 0.292283 Eh
Thermal correction to Gibbs Free Energy 0.220740 Eh
Sum of electronic and zero-point Energies -1295.525946 Eh
Sum of electronic and thermal Energies -1295.506266 Eh
Sum of electronic and thermal Enthalpies -1295.505322 Eh
Sum of electronic and thermal Free Energies -1295.576865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9938 4.3885 -3.0684 8.0374

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2078 -125.3740 -133.5609 4.4418 0.7850 9.1711

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