GENERAL INFO

Title: 000268624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO4S
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: -1216.48943026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6038 -0.5613 -0.7661 4.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3662 -118.8827 -106.0428 -13.0836 -11.9061 -5.7734

JOB |

Energies

Energy Value Units
SCF Done: -1216.48941896 Eh
Zero-point correction 0.209203 Eh
Thermal correction to Energy 0.226785 Eh
Thermal correction to Enthalpy 0.227729 Eh
Thermal correction to Gibbs Free Energy 0.162574 Eh
Sum of electronic and zero-point Energies -1216.280216 Eh
Sum of electronic and thermal Energies -1216.262634 Eh
Sum of electronic and thermal Enthalpies -1216.261690 Eh
Sum of electronic and thermal Free Energies -1216.326845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4939 -1.2250 -0.6347 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3722 -114.9020 -109.2306 -16.2641 3.9340 9.4202

Report data Creative Commons License
This HTML file Creative Commons License