GENERAL INFO

Title: 000147108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -1891.63829553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9748 -0.5071 0.1497 1.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0015 -169.6951 -159.2811 -14.3687 11.5058 -2.0482

JOB |

Energies

Energy Value Units
SCF Done: -1891.63829638 Eh
Zero-point correction 0.293279 Eh
Thermal correction to Energy 0.316418 Eh
Thermal correction to Enthalpy 0.317362 Eh
Thermal correction to Gibbs Free Energy 0.239738 Eh
Sum of electronic and zero-point Energies -1891.345017 Eh
Sum of electronic and thermal Energies -1891.321878 Eh
Sum of electronic and thermal Enthalpies -1891.320934 Eh
Sum of electronic and thermal Free Energies -1891.398559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0224 0.3315 0.2772 1.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1847 -157.3239 -167.6122 21.0587 6.2905 -3.4374

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