GENERAL INFO

Title: 000275262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N2O3S2
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: -1554.10694784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5130 -0.2353 0.4809 1.6050

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5686 -119.2176 -122.0097 4.3637 -6.0144 1.8629

JOB |

Energies

Energy Value Units
SCF Done: -1554.10694377 Eh
Zero-point correction 0.173637 Eh
Thermal correction to Energy 0.188774 Eh
Thermal correction to Enthalpy 0.189718 Eh
Thermal correction to Gibbs Free Energy 0.128754 Eh
Sum of electronic and zero-point Energies -1553.933306 Eh
Sum of electronic and thermal Energies -1553.918170 Eh
Sum of electronic and thermal Enthalpies -1553.917226 Eh
Sum of electronic and thermal Free Energies -1553.978189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5547 -0.3992 -0.0107 1.6051

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3539 -121.2544 -118.3314 9.2438 -0.0404 0.0011

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