GENERAL INFO

Title: 000019510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 18 N 3 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: -1142.25300365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2744 -0.0613 4.6223 4.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3250 -79.3325 -94.1319 -0.0158 1.3608 0.1735

JOB |

Energies

Energy Value Units
SCF Done: -1142.25274780 Eh
Zero-point correction 0.245918 Eh
Thermal correction to Energy 0.261774 Eh
Thermal correction to Enthalpy 0.262718 Eh
Thermal correction to Gibbs Free Energy 0.203967 Eh
Sum of electronic and zero-point Energies -1142.006830 Eh
Sum of electronic and thermal Energies -1141.990974 Eh
Sum of electronic and thermal Enthalpies -1141.990029 Eh
Sum of electronic and thermal Free Energies -1142.048781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0200 1.4748 -4.3907 4.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3318 -80.5816 -91.2614 0.0173 -0.0482 4.0581

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