GENERAL INFO

Title: 000238627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13NO3S
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: -1408.84391075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9762 -0.1037 3.6541 6.1746

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7417 -144.1859 -149.9928 32.7262 5.2002 -4.8033

JOB |

Energies

Energy Value Units
SCF Done: -1408.84388032 Eh
Zero-point correction 0.268894 Eh
Thermal correction to Energy 0.289173 Eh
Thermal correction to Enthalpy 0.290117 Eh
Thermal correction to Gibbs Free Energy 0.214518 Eh
Sum of electronic and zero-point Energies -1408.574986 Eh
Sum of electronic and thermal Energies -1408.554708 Eh
Sum of electronic and thermal Enthalpies -1408.553764 Eh
Sum of electronic and thermal Free Energies -1408.629363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0421 -1.3360 -3.3046 6.1748

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6905 -152.5367 -146.6522 -34.7156 7.3735 -3.7826

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