GENERAL INFO

Title: 000262748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4S2
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: -1706.44019418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5338 -2.0127 1.4221 5.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0238 -136.4401 -131.3079 -1.7829 -0.2533 2.7329

JOB |

Energies

Energy Value Units
SCF Done: -1706.44015187 Eh
Zero-point correction 0.210265 Eh
Thermal correction to Energy 0.229703 Eh
Thermal correction to Enthalpy 0.230648 Eh
Thermal correction to Gibbs Free Energy 0.158453 Eh
Sum of electronic and zero-point Energies -1706.229887 Eh
Sum of electronic and thermal Energies -1706.210448 Eh
Sum of electronic and thermal Enthalpies -1706.209504 Eh
Sum of electronic and thermal Free Energies -1706.281698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3249 -2.7967 0.3306 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1964 -136.3797 -132.4159 3.8154 0.6294 3.7033

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