GENERAL INFO

Title: 000216071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O4S2
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: -1708.82209364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2609 5.3099 -0.6097 6.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3600 -119.7410 -145.2044 -25.8407 -4.1120 -0.2423

JOB |

Energies

Energy Value Units
SCF Done: -1708.82206487 Eh
Zero-point correction 0.243930 Eh
Thermal correction to Energy 0.265992 Eh
Thermal correction to Enthalpy 0.266936 Eh
Thermal correction to Gibbs Free Energy 0.185321 Eh
Sum of electronic and zero-point Energies -1708.578135 Eh
Sum of electronic and thermal Energies -1708.556073 Eh
Sum of electronic and thermal Enthalpies -1708.555129 Eh
Sum of electronic and thermal Free Energies -1708.636744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5940 6.0898 -1.3277 6.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4903 -139.2590 -144.8435 -2.2949 2.3830 -2.5437

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