GENERAL INFO

Title: 000001924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 5 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: -1890.41964830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1249 3.4439 0.4736 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8877 -142.2355 -168.4796 -14.4675 10.2498 3.4175

JOB |

Energies

Energy Value Units
SCF Done: -1890.41963957 Eh
Zero-point correction 0.268695 Eh
Thermal correction to Energy 0.290780 Eh
Thermal correction to Enthalpy 0.291724 Eh
Thermal correction to Gibbs Free Energy 0.216596 Eh
Sum of electronic and zero-point Energies -1890.150944 Eh
Sum of electronic and thermal Energies -1890.128860 Eh
Sum of electronic and thermal Enthalpies -1890.127916 Eh
Sum of electronic and thermal Free Energies -1890.203043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 1.5927 -3.2883 3.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2553 -172.4155 -148.6495 -0.7974 -6.2049 -4.8166

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