GENERAL INFO

Title: 000156770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 1 O 6 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: -1637.20585041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5760 -2.2457 -0.3616 5.1101

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9124 -113.2794 -126.5431 11.9586 -8.2342 0.3981

JOB |

Energies

Energy Value Units
SCF Done: -1637.20592894 Eh
Zero-point correction 0.303850 Eh
Thermal correction to Energy 0.329027 Eh
Thermal correction to Enthalpy 0.329971 Eh
Thermal correction to Gibbs Free Energy 0.243965 Eh
Sum of electronic and zero-point Energies -1636.902079 Eh
Sum of electronic and thermal Energies -1636.876902 Eh
Sum of electronic and thermal Enthalpies -1636.875958 Eh
Sum of electronic and thermal Free Energies -1636.961963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9656 0.4373 1.1233 5.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1958 -111.2361 -124.4584 0.9064 5.3740 3.7405

Report data Creative Commons License
This HTML file Creative Commons License