GENERAL INFO

Title: 000215201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO3S
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: -1332.81258989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0462 -0.9487 -1.5312 1.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5944 -118.9573 -140.6617 -0.7374 -10.4758 -1.0432

JOB |

Energies

Energy Value Units
SCF Done: -1332.81258439 Eh
Zero-point correction 0.257381 Eh
Thermal correction to Energy 0.276735 Eh
Thermal correction to Enthalpy 0.277679 Eh
Thermal correction to Gibbs Free Energy 0.206892 Eh
Sum of electronic and zero-point Energies -1332.555204 Eh
Sum of electronic and thermal Energies -1332.535849 Eh
Sum of electronic and thermal Enthalpies -1332.534905 Eh
Sum of electronic and thermal Free Energies -1332.605692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0324 1.0025 1.4968 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1407 -119.2393 -141.2355 1.0657 9.7136 -1.8520

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