GENERAL INFO

Title: 000087929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 4 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: -1552.94293390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7832 5.0993 -0.0327 5.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2811 -110.0375 -120.1850 -18.2070 0.1617 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1552.94293653 Eh
Zero-point correction 0.162605 Eh
Thermal correction to Energy 0.177741 Eh
Thermal correction to Enthalpy 0.178686 Eh
Thermal correction to Gibbs Free Energy 0.119329 Eh
Sum of electronic and zero-point Energies -1552.780332 Eh
Sum of electronic and thermal Energies -1552.765195 Eh
Sum of electronic and thermal Enthalpies -1552.764251 Eh
Sum of electronic and thermal Free Energies -1552.823607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7102 5.1244 -0.0363 5.4023

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0880 -107.8664 -120.1851 -16.0921 0.1576 -0.0448

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