GENERAL INFO

Title: 000277133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174241
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: -1257.51577199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6259 5.1436 0.0000 5.1816

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7600 -130.1638 -141.3667 -26.6819 -0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1257.51583218 Eh
Zero-point correction 0.253530 Eh
Thermal correction to Energy 0.270613 Eh
Thermal correction to Enthalpy 0.271557 Eh
Thermal correction to Gibbs Free Energy 0.209117 Eh
Sum of electronic and zero-point Energies -1257.262302 Eh
Sum of electronic and thermal Energies -1257.245219 Eh
Sum of electronic and thermal Enthalpies -1257.244275 Eh
Sum of electronic and thermal Free Energies -1257.306715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4137 5.1650 0.0000 5.1815

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0603 -126.3758 -141.3667 26.4956 -0.0001 0.0003

Report data Creative Commons License
This HTML file Creative Commons License