GENERAL INFO

Title: 000059181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -1221.99648400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0669 -1.3655 1.2711 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3843 -129.5971 -124.4528 6.5807 -4.3503 0.4281

JOB |

Energies

Energy Value Units
SCF Done: -1221.99645453 Eh
Zero-point correction 0.292579 Eh
Thermal correction to Energy 0.312010 Eh
Thermal correction to Enthalpy 0.312954 Eh
Thermal correction to Gibbs Free Energy 0.238051 Eh
Sum of electronic and zero-point Energies -1221.703876 Eh
Sum of electronic and thermal Energies -1221.684444 Eh
Sum of electronic and thermal Enthalpies -1221.683500 Eh
Sum of electronic and thermal Free Energies -1221.758404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0873 -1.4091 1.2038 2.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2649 -129.9821 -124.4232 6.3467 -3.9104 0.3454

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