GENERAL INFO

Title: 000210835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126827
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: -1402.69873959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6548 5.6828 0.6091 6.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2385 -109.1640 -102.8233 -1.8407 -5.8795 -5.9095

JOB |

Energies

Energy Value Units
SCF Done: -1402.69876206 Eh
Zero-point correction 0.154601 Eh
Thermal correction to Energy 0.169316 Eh
Thermal correction to Enthalpy 0.170260 Eh
Thermal correction to Gibbs Free Energy 0.110808 Eh
Sum of electronic and zero-point Energies -1402.544161 Eh
Sum of electronic and thermal Energies -1402.529446 Eh
Sum of electronic and thermal Enthalpies -1402.528502 Eh
Sum of electronic and thermal Free Energies -1402.587954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1578 5.4192 -2.3855 6.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8524 -103.8078 -105.7837 2.9002 -8.2000 6.5398

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