GENERAL INFO

Title: 000275333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4S
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: -1329.22960762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8201 -0.7324 -2.8256 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9593 -121.6635 -126.7171 17.1888 21.9310 8.7871

JOB |

Energies

Energy Value Units
SCF Done: -1329.22963910 Eh
Zero-point correction 0.280992 Eh
Thermal correction to Energy 0.304032 Eh
Thermal correction to Enthalpy 0.304976 Eh
Thermal correction to Gibbs Free Energy 0.224669 Eh
Sum of electronic and zero-point Energies -1328.948647 Eh
Sum of electronic and thermal Energies -1328.925607 Eh
Sum of electronic and thermal Enthalpies -1328.924663 Eh
Sum of electronic and thermal Free Energies -1329.004970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6166 -3.6739 0.6016 4.0587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3864 -133.2833 -130.7713 -9.9804 0.0647 2.5595

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