GENERAL INFO

Title: 000236564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O2S2
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: -1402.71174346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2076 -4.1116 -0.5701 4.1561

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3588 -107.5437 -103.1474 -3.4123 -1.7189 -7.9782

JOB |

Energies

Energy Value Units
SCF Done: -1402.71173011 Eh
Zero-point correction 0.154766 Eh
Thermal correction to Energy 0.169310 Eh
Thermal correction to Enthalpy 0.170255 Eh
Thermal correction to Gibbs Free Energy 0.110647 Eh
Sum of electronic and zero-point Energies -1402.556964 Eh
Sum of electronic and thermal Energies -1402.542420 Eh
Sum of electronic and thermal Enthalpies -1402.541476 Eh
Sum of electronic and thermal Free Energies -1402.601083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5437 3.5696 -2.0579 4.1560

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7617 -100.8136 -109.6728 -1.2431 2.9245 7.6601

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