GENERAL INFO

Title: 000267975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N2O2PS
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: -1391.87710524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8251 0.2927 -3.0711 6.5916

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7921 -106.9891 -118.8051 -1.6852 14.6557 0.2849

JOB |

Energies

Energy Value Units
SCF Done: -1391.87706597 Eh
Zero-point correction 0.307972 Eh
Thermal correction to Energy 0.327891 Eh
Thermal correction to Enthalpy 0.328835 Eh
Thermal correction to Gibbs Free Energy 0.256905 Eh
Sum of electronic and zero-point Energies -1391.569094 Eh
Sum of electronic and thermal Energies -1391.549175 Eh
Sum of electronic and thermal Enthalpies -1391.548231 Eh
Sum of electronic and thermal Free Energies -1391.620161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0182 0.9760 2.5066 6.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9022 -109.2382 -112.7119 -6.2019 -10.7023 -3.4501

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