GENERAL INFO

Title: 000234576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N2PS
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: -1239.22854343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2306 -1.1709 4.7946 4.9409

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5231 -96.6258 -110.0021 -2.0522 0.4726 4.9337

JOB |

Energies

Energy Value Units
SCF Done: -1239.22853557 Eh
Zero-point correction 0.256080 Eh
Thermal correction to Energy 0.272833 Eh
Thermal correction to Enthalpy 0.273777 Eh
Thermal correction to Gibbs Free Energy 0.210028 Eh
Sum of electronic and zero-point Energies -1238.972455 Eh
Sum of electronic and thermal Energies -1238.955703 Eh
Sum of electronic and thermal Enthalpies -1238.954759 Eh
Sum of electronic and thermal Free Energies -1239.018507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6004 4.4505 2.0602 4.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3334 -107.1940 -97.0704 2.3902 0.8944 -4.3093

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