GENERAL INFO

Title: 000113818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 19 N 2 O 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: -1351.67130285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6997 -0.6902 0.5286 1.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5118 -95.5395 -109.7180 1.5989 4.8815 -0.3250

JOB |

Energies

Energy Value Units
SCF Done: -1351.67116339 Eh
Zero-point correction 0.270251 Eh
Thermal correction to Energy 0.289266 Eh
Thermal correction to Enthalpy 0.290211 Eh
Thermal correction to Gibbs Free Energy 0.221171 Eh
Sum of electronic and zero-point Energies -1351.400912 Eh
Sum of electronic and thermal Energies -1351.381897 Eh
Sum of electronic and thermal Enthalpies -1351.380953 Eh
Sum of electronic and thermal Free Energies -1351.449992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6284 0.8537 -0.5151 1.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6232 -95.2642 -109.9613 -2.0145 -3.9192 1.4077

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