GENERAL INFO

Title: 000227284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O4S
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: -1423.82237296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6521 -5.9805 1.2786 6.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2377 -141.7640 -143.8186 14.8476 4.6296 10.2676

JOB |

Energies

Energy Value Units
SCF Done: -1423.82241760 Eh
Zero-point correction 0.327909 Eh
Thermal correction to Energy 0.353052 Eh
Thermal correction to Enthalpy 0.353997 Eh
Thermal correction to Gibbs Free Energy 0.267785 Eh
Sum of electronic and zero-point Energies -1423.494508 Eh
Sum of electronic and thermal Energies -1423.469365 Eh
Sum of electronic and thermal Enthalpies -1423.468421 Eh
Sum of electronic and thermal Free Energies -1423.554633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5930 -5.9369 -1.5324 6.3351

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7840 -140.7103 -144.6621 -14.4447 2.0752 -8.9250

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