GENERAL INFO

Title: 000237045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO3S
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: -1370.72347193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7240 3.2099 4.9315 6.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5155 -134.4557 -151.4958 11.7753 -9.6280 -5.0510

JOB |

Energies

Energy Value Units
SCF Done: -1370.72343480 Eh
Zero-point correction 0.262978 Eh
Thermal correction to Energy 0.282173 Eh
Thermal correction to Enthalpy 0.283117 Eh
Thermal correction to Gibbs Free Energy 0.215757 Eh
Sum of electronic and zero-point Energies -1370.460457 Eh
Sum of electronic and thermal Energies -1370.441262 Eh
Sum of electronic and thermal Enthalpies -1370.440318 Eh
Sum of electronic and thermal Free Energies -1370.507678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7864 2.8162 -5.1333 6.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5639 -133.6144 -148.9829 -13.0545 -7.2349 2.7324

Report data Creative Commons License
This HTML file Creative Commons License