GENERAL INFO

Title: 000155636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 7 S 1
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: -1441.77624915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1551 -10.5982 -0.1039 12.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3507 -143.0741 -136.3446 -11.7139 -1.4010 -14.1176

JOB |

Energies

Energy Value Units
SCF Done: -1441.77624439 Eh
Zero-point correction 0.216043 Eh
Thermal correction to Energy 0.237739 Eh
Thermal correction to Enthalpy 0.238683 Eh
Thermal correction to Gibbs Free Energy 0.163182 Eh
Sum of electronic and zero-point Energies -1441.560202 Eh
Sum of electronic and thermal Energies -1441.538505 Eh
Sum of electronic and thermal Enthalpies -1441.537561 Eh
Sum of electronic and thermal Free Energies -1441.613062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4998 7.1388 -1.5211 12.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9647 -130.2366 -132.7761 19.5928 7.2524 -11.5254

Report data Creative Commons License
This HTML file Creative Commons License