GENERAL INFO

Title: 000087701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 2 O 1 P 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: -1240.62965842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9004 0.1018 -1.2978 2.3035

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6105 -89.0345 -105.6325 1.6379 -1.3205 -0.7500

JOB |

Energies

Energy Value Units
SCF Done: -1240.62958873 Eh
Zero-point correction 0.289518 Eh
Thermal correction to Energy 0.308931 Eh
Thermal correction to Enthalpy 0.309875 Eh
Thermal correction to Gibbs Free Energy 0.240102 Eh
Sum of electronic and zero-point Energies -1240.340071 Eh
Sum of electronic and thermal Energies -1240.320658 Eh
Sum of electronic and thermal Enthalpies -1240.319714 Eh
Sum of electronic and thermal Free Energies -1240.389487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8772 0.5302 1.2267 2.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9560 -89.3077 -106.0959 0.5388 0.5490 -0.6156

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