GENERAL INFO

Title: 000130473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75654
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: -1345.70099701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1728 1.9565 0.8728 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3318 -85.0072 -80.8679 3.3795 14.5414 -2.7986

JOB |

Energies

Energy Value Units
SCF Done: -1345.70095594 Eh
Zero-point correction 0.124611 Eh
Thermal correction to Energy 0.137978 Eh
Thermal correction to Enthalpy 0.138922 Eh
Thermal correction to Gibbs Free Energy 0.080629 Eh
Sum of electronic and zero-point Energies -1345.576345 Eh
Sum of electronic and thermal Energies -1345.562978 Eh
Sum of electronic and thermal Enthalpies -1345.562034 Eh
Sum of electronic and thermal Free Energies -1345.620327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9605 -2.1129 -0.7611 2.4426

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7343 -84.6172 -78.3880 -5.0811 -12.6113 -3.9883

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