GENERAL INFO

Title: 000200575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 2 O 3 P 2 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: -1965.71313110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0134 -0.3986 -5.3131 5.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1273 -151.8658 -169.7025 -9.4326 3.1171 4.0026

JOB |

Energies

Energy Value Units
SCF Done: -1965.71303202 Eh
Zero-point correction 0.432087 Eh
Thermal correction to Energy 0.460932 Eh
Thermal correction to Enthalpy 0.461876 Eh
Thermal correction to Gibbs Free Energy 0.367274 Eh
Sum of electronic and zero-point Energies -1965.280945 Eh
Sum of electronic and thermal Energies -1965.252100 Eh
Sum of electronic and thermal Enthalpies -1965.251156 Eh
Sum of electronic and thermal Free Energies -1965.345758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3750 1.6402 5.0566 5.3292

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6877 -150.0594 -169.2901 8.9649 -5.7061 -1.0159

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