GENERAL INFO

Title: 000239469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O2S2
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: -1326.79718664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2242 -1.8789 -0.2046 2.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0560 -91.0597 -90.9345 -17.4738 -1.9746 2.1407

JOB |

Energies

Energy Value Units
SCF Done: -1326.79717771 Eh
Zero-point correction 0.144266 Eh
Thermal correction to Energy 0.158321 Eh
Thermal correction to Enthalpy 0.159265 Eh
Thermal correction to Gibbs Free Energy 0.102295 Eh
Sum of electronic and zero-point Energies -1326.652912 Eh
Sum of electronic and thermal Energies -1326.638857 Eh
Sum of electronic and thermal Enthalpies -1326.637912 Eh
Sum of electronic and thermal Free Energies -1326.694883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1349 1.9445 -0.0022 2.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1279 -89.5131 -91.2505 -17.6420 -0.0823 -0.0632

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