GENERAL INFO

Title: 000145769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 2 O 7 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: -1954.16862083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2526 -4.4872 -0.7950 4.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1938 -143.3912 -170.1665 10.1790 -0.4507 0.0190

JOB |

Energies

Energy Value Units
SCF Done: -1954.16861575 Eh
Zero-point correction 0.286657 Eh
Thermal correction to Energy 0.313302 Eh
Thermal correction to Enthalpy 0.314246 Eh
Thermal correction to Gibbs Free Energy 0.222746 Eh
Sum of electronic and zero-point Energies -1953.881959 Eh
Sum of electronic and thermal Energies -1953.855314 Eh
Sum of electronic and thermal Enthalpies -1953.854370 Eh
Sum of electronic and thermal Free Energies -1953.945869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2000 4.4841 -0.8281 4.5643

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3530 -144.9220 -170.0335 9.1500 1.3791 -0.5794

Report data Creative Commons License
This HTML file Creative Commons License