GENERAL INFO

Title: 000261598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5S
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: -1272.02927420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2790 -0.9071 -0.3116 0.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6611 -117.7028 -111.2762 10.3105 -10.5886 0.8576

JOB |

Energies

Energy Value Units
SCF Done: -1272.02927689 Eh
Zero-point correction 0.243011 Eh
Thermal correction to Energy 0.261048 Eh
Thermal correction to Enthalpy 0.261992 Eh
Thermal correction to Gibbs Free Energy 0.196700 Eh
Sum of electronic and zero-point Energies -1271.786266 Eh
Sum of electronic and thermal Energies -1271.768229 Eh
Sum of electronic and thermal Enthalpies -1271.767285 Eh
Sum of electronic and thermal Free Energies -1271.832577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 0.9354 -0.2307 0.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9627 -118.0086 -111.8893 10.0173 11.7887 -1.6879

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