GENERAL INFO

Title: 000276643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3S2
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: -1594.54557981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4248 -1.4622 -0.8838 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9977 -127.2988 -129.0015 2.3558 15.6635 7.7799

JOB |

Energies

Energy Value Units
SCF Done: -1594.54554563 Eh
Zero-point correction 0.222405 Eh
Thermal correction to Energy 0.241485 Eh
Thermal correction to Enthalpy 0.242429 Eh
Thermal correction to Gibbs Free Energy 0.172494 Eh
Sum of electronic and zero-point Energies -1594.323140 Eh
Sum of electronic and thermal Energies -1594.304061 Eh
Sum of electronic and thermal Enthalpies -1594.303117 Eh
Sum of electronic and thermal Free Energies -1594.373051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4748 -1.2873 -0.9594 3.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0751 -128.5198 -127.9526 1.5102 15.4068 7.7484

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