GENERAL INFO

Title: 000285085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18NO3PS
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: -1296.38396202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8937 1.7502 4.6660 5.0629

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6569 -94.2137 -100.4416 -6.9766 0.1244 -0.6828

JOB |

Energies

Energy Value Units
SCF Done: -1296.38385593 Eh
Zero-point correction 0.254277 Eh
Thermal correction to Energy 0.271453 Eh
Thermal correction to Enthalpy 0.272397 Eh
Thermal correction to Gibbs Free Energy 0.207357 Eh
Sum of electronic and zero-point Energies -1296.129579 Eh
Sum of electronic and thermal Energies -1296.112403 Eh
Sum of electronic and thermal Enthalpies -1296.111459 Eh
Sum of electronic and thermal Free Energies -1296.176499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6109 3.6483 -3.4572 5.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2160 -95.1112 -99.6638 4.4439 2.9104 1.7719

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