GENERAL INFO

Title: 000112995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 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: -1345.69931375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4022 -0.1163 1.5351 2.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1829 -84.0217 -89.9779 -10.9094 20.5871 7.6600

JOB |

Energies

Energy Value Units
SCF Done: -1345.69931451 Eh
Zero-point correction 0.126419 Eh
Thermal correction to Energy 0.140007 Eh
Thermal correction to Enthalpy 0.140951 Eh
Thermal correction to Gibbs Free Energy 0.082655 Eh
Sum of electronic and zero-point Energies -1345.572895 Eh
Sum of electronic and thermal Energies -1345.559307 Eh
Sum of electronic and thermal Enthalpies -1345.558363 Eh
Sum of electronic and thermal Free Energies -1345.616659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4824 -1.3391 -0.4283 2.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6162 -96.4675 -78.8736 23.2843 -0.2734 2.8793

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