GENERAL INFO

Title: 000273954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2S
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: -1258.69912202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3428 -4.3579 4.1006 7.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8900 -131.8425 -128.0472 -6.7673 3.1412 14.0777

JOB |

Energies

Energy Value Units
SCF Done: -1258.69910733 Eh
Zero-point correction 0.273783 Eh
Thermal correction to Energy 0.292648 Eh
Thermal correction to Enthalpy 0.293592 Eh
Thermal correction to Gibbs Free Energy 0.224590 Eh
Sum of electronic and zero-point Energies -1258.425325 Eh
Sum of electronic and thermal Energies -1258.406460 Eh
Sum of electronic and thermal Enthalpies -1258.405516 Eh
Sum of electronic and thermal Free Energies -1258.474517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4923 4.2560 4.0462 7.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7759 -130.3218 -127.6926 -5.7501 -2.6881 -13.2050

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