GENERAL INFO

Title: 000241861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146868
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: -1477.93568773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3223 3.2408 6.2009 7.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2081 -103.1617 -106.5336 4.5885 -2.2771 -10.1443

JOB |

Energies

Energy Value Units
SCF Done: -1477.93567840 Eh
Zero-point correction 0.170651 Eh
Thermal correction to Energy 0.188143 Eh
Thermal correction to Enthalpy 0.189088 Eh
Thermal correction to Gibbs Free Energy 0.125226 Eh
Sum of electronic and zero-point Energies -1477.765027 Eh
Sum of electronic and thermal Energies -1477.747535 Eh
Sum of electronic and thermal Enthalpies -1477.746591 Eh
Sum of electronic and thermal Free Energies -1477.810452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2907 3.3648 6.1412 7.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3629 -102.1839 -106.6106 4.7402 -1.8162 -9.4586

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