GENERAL INFO

Title: 000244657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N3PS
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: -1295.61261911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6485 0.2866 2.4466 2.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3053 -97.1858 -118.3376 0.8640 -1.2611 -2.6400

JOB |

Energies

Energy Value Units
SCF Done: -1295.61253948 Eh
Zero-point correction 0.292952 Eh
Thermal correction to Energy 0.311162 Eh
Thermal correction to Enthalpy 0.312106 Eh
Thermal correction to Gibbs Free Energy 0.244458 Eh
Sum of electronic and zero-point Energies -1295.319588 Eh
Sum of electronic and thermal Energies -1295.301378 Eh
Sum of electronic and thermal Enthalpies -1295.300434 Eh
Sum of electronic and thermal Free Energies -1295.368081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7165 0.0543 -2.4436 2.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1243 -97.0909 -117.4834 -0.5982 1.6584 -0.2778

Report data Creative Commons License
This HTML file Creative Commons License