GENERAL INFO

Title: 000286223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5S2
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: -1782.62005330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 8.7725 3.3887 9.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8809 -136.0723 -139.4843 -0.0040 0.0116 -10.6776

JOB |

Energies

Energy Value Units
SCF Done: -1782.62005808 Eh
Zero-point correction 0.232514 Eh
Thermal correction to Energy 0.254566 Eh
Thermal correction to Enthalpy 0.255510 Eh
Thermal correction to Gibbs Free Energy 0.178131 Eh
Sum of electronic and zero-point Energies -1782.387544 Eh
Sum of electronic and thermal Energies -1782.365492 Eh
Sum of electronic and thermal Enthalpies -1782.364548 Eh
Sum of electronic and thermal Free Energies -1782.441927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 8.4824 -4.0611 9.4044

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8796 -130.8881 -141.3784 -0.0011 0.0086 9.7046

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