GENERAL INFO

Title: 000248241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7NO4S2
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: -1307.43694998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4561 3.6787 -0.9864 3.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9089 -76.7232 -85.9078 4.7516 5.3436 -0.8917

JOB |

Energies

Energy Value Units
SCF Done: -1307.43692394 Eh
Zero-point correction 0.118156 Eh
Thermal correction to Energy 0.130279 Eh
Thermal correction to Enthalpy 0.131223 Eh
Thermal correction to Gibbs Free Energy 0.079158 Eh
Sum of electronic and zero-point Energies -1307.318768 Eh
Sum of electronic and thermal Energies -1307.306645 Eh
Sum of electronic and thermal Enthalpies -1307.305701 Eh
Sum of electronic and thermal Free Energies -1307.357766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4777 3.7905 0.3439 3.8360

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1062 -77.9521 -85.3262 2.6973 6.7672 1.8342

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