GENERAL INFO

Title: 000167267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -1346.89472481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1678 0.2965 -2.7410 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6735 -91.3391 -85.9407 14.7908 -1.1658 -0.9029

JOB |

Energies

Energy Value Units
SCF Done: -1346.89469653 Eh
Zero-point correction 0.147914 Eh
Thermal correction to Energy 0.162830 Eh
Thermal correction to Enthalpy 0.163774 Eh
Thermal correction to Gibbs Free Energy 0.101410 Eh
Sum of electronic and zero-point Energies -1346.746783 Eh
Sum of electronic and thermal Energies -1346.731866 Eh
Sum of electronic and thermal Enthalpies -1346.730922 Eh
Sum of electronic and thermal Free Energies -1346.793286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2452 2.3213 1.4767 2.7621

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5202 -87.1365 -90.7264 -5.8098 12.3904 3.1667

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