GENERAL INFO

Title: 000262962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2S4
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: -2238.16600225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5326 0.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4881 -151.7057 -132.7188 17.8445 0.0003 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -2238.16606231 Eh
Zero-point correction 0.190072 Eh
Thermal correction to Energy 0.208845 Eh
Thermal correction to Enthalpy 0.209790 Eh
Thermal correction to Gibbs Free Energy 0.141382 Eh
Sum of electronic and zero-point Energies -2237.975990 Eh
Sum of electronic and thermal Energies -2237.957217 Eh
Sum of electronic and thermal Enthalpies -2237.956273 Eh
Sum of electronic and thermal Free Energies -2238.024681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5322 0.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6737 -146.5178 -132.7087 21.2906 -0.0003 0.0004

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