GENERAL INFO

Title: 000195218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 3 O 8 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: -2005.96182404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7413 5.8176 1.7157 9.8345

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2484 -172.6175 -161.9934 -5.7129 22.1949 2.6339

JOB |

Energies

Energy Value Units
SCF Done: -2005.96184832 Eh
Zero-point correction 0.246278 Eh
Thermal correction to Energy 0.272927 Eh
Thermal correction to Enthalpy 0.273871 Eh
Thermal correction to Gibbs Free Energy 0.185211 Eh
Sum of electronic and zero-point Energies -2005.715570 Eh
Sum of electronic and thermal Energies -2005.688921 Eh
Sum of electronic and thermal Enthalpies -2005.687977 Eh
Sum of electronic and thermal Free Energies -2005.776637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8771 -0.6020 5.8568 9.8343

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.8488 -162.9926 -166.0398 -18.4040 -5.1636 5.2558

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