GENERAL INFO

Title: 000240663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO2S
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: -1181.57369845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7951 -1.7925 -2.5160 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4653 -116.5201 -121.4544 6.7675 2.2007 -1.3336

JOB |

Energies

Energy Value Units
SCF Done: -1181.57375764 Eh
Zero-point correction 0.242186 Eh
Thermal correction to Energy 0.259658 Eh
Thermal correction to Enthalpy 0.260602 Eh
Thermal correction to Gibbs Free Energy 0.191958 Eh
Sum of electronic and zero-point Energies -1181.331572 Eh
Sum of electronic and thermal Energies -1181.314099 Eh
Sum of electronic and thermal Enthalpies -1181.313155 Eh
Sum of electronic and thermal Free Energies -1181.381800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9371 2.9954 0.2017 3.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4968 -119.3231 -117.0089 -7.1797 4.2488 -2.1835

Report data Creative Commons License
This HTML file Creative Commons License