GENERAL INFO

Title: 000054120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34959
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: -1538.38351680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6988 -0.3764 -1.4127 5.8834

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6193 -113.2249 -115.3255 12.2439 12.8179 2.7023

JOB |

Energies

Energy Value Units
SCF Done: -1538.38353625 Eh
Zero-point correction 0.199173 Eh
Thermal correction to Energy 0.217132 Eh
Thermal correction to Enthalpy 0.218077 Eh
Thermal correction to Gibbs Free Energy 0.149281 Eh
Sum of electronic and zero-point Energies -1538.184364 Eh
Sum of electronic and thermal Energies -1538.166404 Eh
Sum of electronic and thermal Enthalpies -1538.165460 Eh
Sum of electronic and thermal Free Energies -1538.234256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6202 -0.1372 1.7371 5.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8229 -116.6506 -114.2477 -2.4481 -16.6676 1.0272

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