GENERAL INFO

Title: 000221258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO5S
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: -1291.66191772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2638 4.5188 -2.5333 5.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7011 -120.5573 -116.3672 -6.5910 3.3463 8.2683

JOB |

Energies

Energy Value Units
SCF Done: -1291.66194707 Eh
Zero-point correction 0.214623 Eh
Thermal correction to Energy 0.232398 Eh
Thermal correction to Enthalpy 0.233343 Eh
Thermal correction to Gibbs Free Energy 0.166889 Eh
Sum of electronic and zero-point Energies -1291.447324 Eh
Sum of electronic and thermal Energies -1291.429549 Eh
Sum of electronic and thermal Enthalpies -1291.428604 Eh
Sum of electronic and thermal Free Energies -1291.495058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1711 4.6569 1.4229 5.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2797 -119.9654 -112.6487 8.0330 2.4265 -6.0209

Report data Creative Commons License
This HTML file Creative Commons License