GENERAL INFO

Title: 000170917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 3 S 2
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: -1423.75566075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8881 -2.8416 -0.2499 12.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5648 -94.3867 -111.2530 -7.8529 -0.1535 2.7586

JOB |

Energies

Energy Value Units
SCF Done: -1423.75567381 Eh
Zero-point correction 0.167161 Eh
Thermal correction to Energy 0.181903 Eh
Thermal correction to Enthalpy 0.182847 Eh
Thermal correction to Gibbs Free Energy 0.124473 Eh
Sum of electronic and zero-point Energies -1423.588513 Eh
Sum of electronic and thermal Energies -1423.573771 Eh
Sum of electronic and thermal Enthalpies -1423.572827 Eh
Sum of electronic and thermal Free Energies -1423.631200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9474 2.5811 -0.2495 12.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7697 -93.3977 -111.3366 -5.1791 -0.4179 -2.5045

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