GENERAL INFO

Title: 000291267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13NO2S
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: -1257.67815625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9359 0.1229 0.3085 0.9931

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8072 -122.4468 -129.0642 -4.1605 -4.5709 -7.8377

JOB |

Energies

Energy Value Units
SCF Done: -1257.67815321 Eh
Zero-point correction 0.252726 Eh
Thermal correction to Energy 0.270395 Eh
Thermal correction to Enthalpy 0.271339 Eh
Thermal correction to Gibbs Free Energy 0.206030 Eh
Sum of electronic and zero-point Energies -1257.425427 Eh
Sum of electronic and thermal Energies -1257.407758 Eh
Sum of electronic and thermal Enthalpies -1257.406814 Eh
Sum of electronic and thermal Free Energies -1257.472123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9362 0.0516 0.3278 0.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8171 -119.7480 -131.7397 -3.5963 -5.2898 -6.0951

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