GENERAL INFO

Title: 000265507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4S2
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: -1631.64615021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9338 7.8558 3.0084 8.4638

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5711 -141.4273 -123.2108 14.5547 -0.8188 0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1631.64613791 Eh
Zero-point correction 0.221366 Eh
Thermal correction to Energy 0.241159 Eh
Thermal correction to Enthalpy 0.242104 Eh
Thermal correction to Gibbs Free Energy 0.170268 Eh
Sum of electronic and zero-point Energies -1631.424772 Eh
Sum of electronic and thermal Energies -1631.404979 Eh
Sum of electronic and thermal Enthalpies -1631.404034 Eh
Sum of electronic and thermal Free Energies -1631.475870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0340 7.7370 3.4298 8.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4730 -139.8801 -121.2754 14.4613 -1.4275 0.2755

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