GENERAL INFO

Title: 000289091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O3S
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: -1389.31879948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7362 1.1814 0.0256 2.1002

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2807 -146.6208 -132.6316 -1.7975 -3.0783 -10.1950

JOB |

Energies

Energy Value Units
SCF Done: -1389.31871389 Eh
Zero-point correction 0.296998 Eh
Thermal correction to Energy 0.318037 Eh
Thermal correction to Enthalpy 0.318981 Eh
Thermal correction to Gibbs Free Energy 0.244905 Eh
Sum of electronic and zero-point Energies -1389.021716 Eh
Sum of electronic and thermal Energies -1389.000677 Eh
Sum of electronic and thermal Enthalpies -1388.999733 Eh
Sum of electronic and thermal Free Energies -1389.073809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9313 0.3006 0.7676 2.0999

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9252 -126.5597 -152.1620 2.3315 1.4228 -0.3695

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