GENERAL INFO

Title: 000240597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4S2
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: -1477.89243885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8714 2.2393 -2.5811 3.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0279 -116.4833 -121.5584 -2.8813 0.7822 -8.3942

JOB |

Energies

Energy Value Units
SCF Done: -1477.89240656 Eh
Zero-point correction 0.167759 Eh
Thermal correction to Energy 0.186689 Eh
Thermal correction to Enthalpy 0.187633 Eh
Thermal correction to Gibbs Free Energy 0.115846 Eh
Sum of electronic and zero-point Energies -1477.724647 Eh
Sum of electronic and thermal Energies -1477.705717 Eh
Sum of electronic and thermal Enthalpies -1477.704773 Eh
Sum of electronic and thermal Free Energies -1477.776560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8240 -1.7768 -2.9488 3.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7397 -126.6794 -111.4199 0.2509 2.2323 4.2395

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