GENERAL INFO

Title: 000278334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO5S2
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: -1382.38968624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1633 2.5032 0.0444 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7281 -90.8800 -96.6352 -16.7176 3.6092 8.1078

JOB |

Energies

Energy Value Units
SCF Done: -1382.38967521 Eh
Zero-point correction 0.119345 Eh
Thermal correction to Energy 0.133106 Eh
Thermal correction to Enthalpy 0.134051 Eh
Thermal correction to Gibbs Free Energy 0.078479 Eh
Sum of electronic and zero-point Energies -1382.270330 Eh
Sum of electronic and thermal Energies -1382.256569 Eh
Sum of electronic and thermal Enthalpies -1382.255625 Eh
Sum of electronic and thermal Free Energies -1382.311196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8812 -1.0849 0.1831 4.0342

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0497 -106.1945 -92.6748 -11.8130 1.2011 -5.3276

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