GENERAL INFO

Title: 000003524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1851.15075542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4557 -3.7864 -1.7413 13.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8835 -151.6547 -144.3801 17.2052 -26.9389 -3.8020

JOB |

Energies

Energy Value Units
SCF Done: -1851.15077797 Eh
Zero-point correction 0.241422 Eh
Thermal correction to Energy 0.263500 Eh
Thermal correction to Enthalpy 0.264444 Eh
Thermal correction to Gibbs Free Energy 0.188658 Eh
Sum of electronic and zero-point Energies -1850.909356 Eh
Sum of electronic and thermal Energies -1850.887278 Eh
Sum of electronic and thermal Enthalpies -1850.886334 Eh
Sum of electronic and thermal Free Energies -1850.962120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1078 4.7923 1.7178 13.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5408 -157.4864 -144.6483 -25.3691 27.0527 -1.9482

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