GENERAL INFO

Title: 000296284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O2S2
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: -1325.37880342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 2.3012 -2.9918 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6679 -90.9936 -91.2300 15.9955 7.0256 2.4943

JOB |

Energies

Energy Value Units
SCF Done: -1325.37881296 Eh
Zero-point correction 0.119782 Eh
Thermal correction to Energy 0.133661 Eh
Thermal correction to Enthalpy 0.134605 Eh
Thermal correction to Gibbs Free Energy 0.077107 Eh
Sum of electronic and zero-point Energies -1325.259031 Eh
Sum of electronic and thermal Energies -1325.245152 Eh
Sum of electronic and thermal Enthalpies -1325.244208 Eh
Sum of electronic and thermal Free Energies -1325.301706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2142 -2.3814 2.9205 3.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2891 -90.1173 -94.1925 -10.9065 -14.8956 1.2194

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