GENERAL INFO

Title: 000106283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 4 S 2
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: -1538.17479125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3648 -2.3174 1.2878 4.2838

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2971 -119.5555 -115.9676 -7.6124 -7.9672 2.7315

JOB |

Energies

Energy Value Units
SCF Done: -1538.17475624 Eh
Zero-point correction 0.197333 Eh
Thermal correction to Energy 0.215040 Eh
Thermal correction to Enthalpy 0.215984 Eh
Thermal correction to Gibbs Free Energy 0.146061 Eh
Sum of electronic and zero-point Energies -1537.977423 Eh
Sum of electronic and thermal Energies -1537.959716 Eh
Sum of electronic and thermal Enthalpies -1537.958772 Eh
Sum of electronic and thermal Free Energies -1538.028695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3030 2.5377 0.9975 4.2831

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1808 -120.0457 -115.6611 -7.8974 8.5199 -2.0457

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