GENERAL INFO

Title: 000000595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -1441.43098837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0067 1.5232 -0.6939 1.6739

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0209 -93.2846 -103.4466 3.4166 15.3373 -2.0031

JOB |

Energies

Energy Value Units
SCF Done: -1441.43100958 Eh
Zero-point correction 0.192714 Eh
Thermal correction to Energy 0.210302 Eh
Thermal correction to Enthalpy 0.211246 Eh
Thermal correction to Gibbs Free Energy 0.143091 Eh
Sum of electronic and zero-point Energies -1441.238296 Eh
Sum of electronic and thermal Energies -1441.220707 Eh
Sum of electronic and thermal Enthalpies -1441.219763 Eh
Sum of electronic and thermal Free Energies -1441.287918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 1.6728 0.0324 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1319 -93.5264 -103.2669 -4.1308 15.2619 2.2394

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