GENERAL INFO

Title: 000195108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 8 S 1
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: -1569.75383990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3335 -2.1351 -2.2526 3.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3101 -136.4838 -137.3212 3.5564 -9.1211 11.6177

JOB |

Energies

Energy Value Units
SCF Done: -1569.75381898 Eh
Zero-point correction 0.277408 Eh
Thermal correction to Energy 0.302081 Eh
Thermal correction to Enthalpy 0.303025 Eh
Thermal correction to Gibbs Free Energy 0.221049 Eh
Sum of electronic and zero-point Energies -1569.476411 Eh
Sum of electronic and thermal Energies -1569.451738 Eh
Sum of electronic and thermal Enthalpies -1569.450794 Eh
Sum of electronic and thermal Free Energies -1569.532770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6369 -1.3536 2.6268 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2962 -142.9777 -128.9705 -11.1597 1.6326 -5.2261

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