GENERAL INFO

Title: 000106203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -1269.35334824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5123 1.8051 -1.4058 2.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7915 -84.5663 -83.4420 -8.7137 -6.0715 -2.6041

JOB |

Energies

Energy Value Units
SCF Done: -1269.35341705 Eh
Zero-point correction 0.100358 Eh
Thermal correction to Energy 0.111836 Eh
Thermal correction to Enthalpy 0.112780 Eh
Thermal correction to Gibbs Free Energy 0.060646 Eh
Sum of electronic and zero-point Energies -1269.253059 Eh
Sum of electronic and thermal Energies -1269.241581 Eh
Sum of electronic and thermal Enthalpies -1269.240637 Eh
Sum of electronic and thermal Free Energies -1269.292771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1986 -1.2324 -1.9848 2.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6965 -86.7673 -81.1065 -8.7705 5.6180 0.8580

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