GENERAL INFO

Title: 000178586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1277.49834377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5706 2.8515 2.5534 3.8700

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0560 -97.9632 -108.0859 0.8663 -1.6755 -7.1555

JOB |

Energies

Energy Value Units
SCF Done: -1277.49830110 Eh
Zero-point correction 0.279000 Eh
Thermal correction to Energy 0.294930 Eh
Thermal correction to Enthalpy 0.295874 Eh
Thermal correction to Gibbs Free Energy 0.233943 Eh
Sum of electronic and zero-point Energies -1277.219302 Eh
Sum of electronic and thermal Energies -1277.203371 Eh
Sum of electronic and thermal Enthalpies -1277.202427 Eh
Sum of electronic and thermal Free Energies -1277.264358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7143 -3.0727 -2.2427 3.8705

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4782 -98.2660 -105.7422 -1.2765 1.8390 -7.5334

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