GENERAL INFO

Title: 000106202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -1308.61133365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3213 2.0726 -1.0653 2.6789

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8450 -87.7956 -92.9558 -9.5828 -4.4503 -3.1322

JOB |

Energies

Energy Value Units
SCF Done: -1308.61134138 Eh
Zero-point correction 0.128294 Eh
Thermal correction to Energy 0.141066 Eh
Thermal correction to Enthalpy 0.142010 Eh
Thermal correction to Gibbs Free Energy 0.086632 Eh
Sum of electronic and zero-point Energies -1308.483047 Eh
Sum of electronic and thermal Energies -1308.470276 Eh
Sum of electronic and thermal Enthalpies -1308.469331 Eh
Sum of electronic and thermal Free Energies -1308.524709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9022 -1.1979 -2.2202 2.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2505 -93.3515 -88.9544 -8.6865 2.1382 2.1280

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