GENERAL INFO

Title: 000152960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 5 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: -1383.81558340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7704 3.2072 -0.8097 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3187 -79.9235 -91.2904 13.4474 -4.4537 -1.9556

JOB |

Energies

Energy Value Units
SCF Done: -1383.81559345 Eh
Zero-point correction 0.142740 Eh
Thermal correction to Energy 0.158474 Eh
Thermal correction to Enthalpy 0.159418 Eh
Thermal correction to Gibbs Free Energy 0.097101 Eh
Sum of electronic and zero-point Energies -1383.672854 Eh
Sum of electronic and thermal Energies -1383.657120 Eh
Sum of electronic and thermal Enthalpies -1383.656175 Eh
Sum of electronic and thermal Free Energies -1383.718492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2556 -2.4321 0.4020 5.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0600 -74.2322 -91.4462 -6.5330 1.2340 -1.4450

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