GENERAL INFO

Title: 000148777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 2 O 5 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: -1575.47141996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9937 3.0635 2.1702 8.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1602 -119.5624 -115.4780 15.9753 11.8213 -2.8667

JOB |

Energies

Energy Value Units
SCF Done: -1575.47128442 Eh
Zero-point correction 0.240240 Eh
Thermal correction to Energy 0.263322 Eh
Thermal correction to Enthalpy 0.264266 Eh
Thermal correction to Gibbs Free Energy 0.182453 Eh
Sum of electronic and zero-point Energies -1575.231045 Eh
Sum of electronic and thermal Energies -1575.207962 Eh
Sum of electronic and thermal Enthalpies -1575.207018 Eh
Sum of electronic and thermal Free Energies -1575.288831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2629 -0.3356 3.1008 8.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2709 -114.1300 -117.3975 -0.9210 -19.4803 1.0420

Report data Creative Commons License
This HTML file Creative Commons License