GENERAL INFO

Title: 000013525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 4 P 1 S 2
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: -1768.33028859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6847 -1.9791 -0.9606 6.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3779 -108.1752 -112.0653 -2.9877 12.5764 7.6114

JOB |

Energies

Energy Value Units
SCF Done: -1768.33027140 Eh
Zero-point correction 0.238452 Eh
Thermal correction to Energy 0.259300 Eh
Thermal correction to Enthalpy 0.260245 Eh
Thermal correction to Gibbs Free Energy 0.184372 Eh
Sum of electronic and zero-point Energies -1768.091819 Eh
Sum of electronic and thermal Energies -1768.070971 Eh
Sum of electronic and thermal Enthalpies -1768.070027 Eh
Sum of electronic and thermal Free Energies -1768.145900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5042 -2.5103 -0.7387 6.0945

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1704 -105.1384 -117.3060 0.2572 11.0487 4.8503

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