GENERAL INFO

Title: 000255523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5S
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: -1309.87483124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1387 3.7166 -3.3655 8.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2860 -106.3803 -128.3980 1.9960 1.5152 0.6808

JOB |

Energies

Energy Value Units
SCF Done: -1309.87479970 Eh
Zero-point correction 0.242322 Eh
Thermal correction to Energy 0.263043 Eh
Thermal correction to Enthalpy 0.263987 Eh
Thermal correction to Gibbs Free Energy 0.189278 Eh
Sum of electronic and zero-point Energies -1309.632478 Eh
Sum of electronic and thermal Energies -1309.611757 Eh
Sum of electronic and thermal Enthalpies -1309.610813 Eh
Sum of electronic and thermal Free Energies -1309.685522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2351 3.7325 3.1346 8.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8418 -106.3030 -128.3035 -3.9291 0.9889 -1.7867

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