GENERAL INFO

Title: 000276730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174526
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: -1332.62047641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2730 4.2123 -0.0001 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6350 -133.2119 -146.6352 -35.8368 0.0021 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1332.62040788 Eh
Zero-point correction 0.257200 Eh
Thermal correction to Energy 0.275258 Eh
Thermal correction to Enthalpy 0.276202 Eh
Thermal correction to Gibbs Free Energy 0.211750 Eh
Sum of electronic and zero-point Energies -1332.363208 Eh
Sum of electronic and thermal Energies -1332.345150 Eh
Sum of electronic and thermal Enthalpies -1332.344206 Eh
Sum of electronic and thermal Free Energies -1332.408658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0400 4.2759 -0.0001 4.4005

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7435 -128.1985 -146.6355 -34.9329 0.0021 0.0012

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