GENERAL INFO

Title: 000280959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4S2
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: -1592.11370547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2898 -116.4134 -124.1240 -1.6120 -38.2024 -3.1365

JOB |

Energies

Energy Value Units
SCF Done: -1592.11372547 Eh
Zero-point correction 0.189412 Eh
Thermal correction to Energy 0.208114 Eh
Thermal correction to Enthalpy 0.209058 Eh
Thermal correction to Gibbs Free Energy 0.141326 Eh
Sum of electronic and zero-point Energies -1591.924313 Eh
Sum of electronic and thermal Energies -1591.905612 Eh
Sum of electronic and thermal Enthalpies -1591.904667 Eh
Sum of electronic and thermal Free Energies -1591.972400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0000 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2945 -116.6120 -125.9201 2.8768 38.4508 -3.0374

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