GENERAL INFO

Title: 000178613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 2 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: -1236.00977637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1047 -0.9288 0.5368 3.2848

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6824 -78.4774 -104.5022 -0.2685 -5.7880 -3.2947

JOB |

Energies

Energy Value Units
SCF Done: -1236.00975913 Eh
Zero-point correction 0.215669 Eh
Thermal correction to Energy 0.231960 Eh
Thermal correction to Enthalpy 0.232904 Eh
Thermal correction to Gibbs Free Energy 0.171237 Eh
Sum of electronic and zero-point Energies -1235.794090 Eh
Sum of electronic and thermal Energies -1235.777799 Eh
Sum of electronic and thermal Enthalpies -1235.776855 Eh
Sum of electronic and thermal Free Energies -1235.838522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9977 -0.5749 -1.2145 3.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7773 -83.5214 -98.1246 4.2468 -7.7135 9.8747

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