GENERAL INFO

Title: 000212514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2S
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: -1220.81828215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7503 -0.6190 2.3132 2.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4552 -110.1650 -130.2615 -4.3917 -2.6985 -3.3037

JOB |

Energies

Energy Value Units
SCF Done: -1220.81836260 Eh
Zero-point correction 0.271246 Eh
Thermal correction to Energy 0.289653 Eh
Thermal correction to Enthalpy 0.290597 Eh
Thermal correction to Gibbs Free Energy 0.223757 Eh
Sum of electronic and zero-point Energies -1220.547117 Eh
Sum of electronic and thermal Energies -1220.528709 Eh
Sum of electronic and thermal Enthalpies -1220.527765 Eh
Sum of electronic and thermal Free Energies -1220.594606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7667 0.5000 -2.3361 2.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0439 -111.0925 -130.4639 2.9193 0.8738 -3.9343

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