GENERAL INFO

Title: 000290485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3S
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: -1272.53614280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4807 -3.4482 2.7660 5.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7666 -128.6303 -123.5064 -17.0124 -4.9079 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -1272.53609898 Eh
Zero-point correction 0.230069 Eh
Thermal correction to Energy 0.248349 Eh
Thermal correction to Enthalpy 0.249293 Eh
Thermal correction to Gibbs Free Energy 0.181189 Eh
Sum of electronic and zero-point Energies -1272.306030 Eh
Sum of electronic and thermal Energies -1272.287750 Eh
Sum of electronic and thermal Enthalpies -1272.286806 Eh
Sum of electronic and thermal Free Energies -1272.354910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4640 -3.4821 2.7380 5.0688

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7096 -123.3363 -127.4166 -2.9895 -16.3976 1.5881

Report data Creative Commons License
This HTML file Creative Commons License