GENERAL INFO

Title: 000200994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 3 O 3 P 1 S 2
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: -1917.74441987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2201 5.9266 -6.4763 11.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3774 -130.4178 -142.9047 -11.7870 -1.6031 5.3294

JOB |

Energies

Energy Value Units
SCF Done: -1917.74438912 Eh
Zero-point correction 0.280546 Eh
Thermal correction to Energy 0.304670 Eh
Thermal correction to Enthalpy 0.305614 Eh
Thermal correction to Gibbs Free Energy 0.223303 Eh
Sum of electronic and zero-point Energies -1917.463843 Eh
Sum of electronic and thermal Energies -1917.439719 Eh
Sum of electronic and thermal Enthalpies -1917.438775 Eh
Sum of electronic and thermal Free Energies -1917.521086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9343 -8.5183 2.9227 11.3661

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7890 -141.2686 -128.8453 -3.6698 12.7516 -0.0524

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