GENERAL INFO

Title: 000187372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 O 1 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: -1098.05236878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8114 -5.0517 -0.0923 6.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1617 -95.4415 -103.5032 17.5550 1.1631 0.4511

JOB |

Energies

Energy Value Units
SCF Done: -1098.05235263 Eh
Zero-point correction 0.243707 Eh
Thermal correction to Energy 0.262082 Eh
Thermal correction to Enthalpy 0.263026 Eh
Thermal correction to Gibbs Free Energy 0.194411 Eh
Sum of electronic and zero-point Energies -1097.808646 Eh
Sum of electronic and thermal Energies -1097.790271 Eh
Sum of electronic and thermal Enthalpies -1097.789327 Eh
Sum of electronic and thermal Free Energies -1097.857942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6682 -5.1846 -0.0635 6.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0746 -94.0828 -103.5107 -16.9320 0.8042 -0.3187

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