GENERAL INFO

Title: 000239909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO4S2
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: -1539.39456423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7431 4.2859 1.1386 4.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5868 -123.8921 -110.0881 -4.2485 -1.2131 -10.5982

JOB |

Energies

Energy Value Units
SCF Done: -1539.39455381 Eh
Zero-point correction 0.217252 Eh
Thermal correction to Energy 0.236058 Eh
Thermal correction to Enthalpy 0.237002 Eh
Thermal correction to Gibbs Free Energy 0.166810 Eh
Sum of electronic and zero-point Energies -1539.177302 Eh
Sum of electronic and thermal Energies -1539.158496 Eh
Sum of electronic and thermal Enthalpies -1539.157552 Eh
Sum of electronic and thermal Free Energies -1539.227744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0811 2.9382 -3.4029 4.4966

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6000 -108.1264 -122.3877 3.8454 -5.3763 8.4990

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