GENERAL INFO

Title: 000109527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 4 O 9 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: -2250.61766685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0873 1.0004 1.3842 6.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2711 -200.7357 -167.8823 5.5745 13.1251 1.5109

JOB |

Energies

Energy Value Units
SCF Done: -2250.61763398 Eh
Zero-point correction 0.283332 Eh
Thermal correction to Energy 0.313620 Eh
Thermal correction to Enthalpy 0.314564 Eh
Thermal correction to Gibbs Free Energy 0.215387 Eh
Sum of electronic and zero-point Energies -2250.334302 Eh
Sum of electronic and thermal Energies -2250.304014 Eh
Sum of electronic and thermal Enthalpies -2250.303070 Eh
Sum of electronic and thermal Free Energies -2250.402247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0957 1.6578 -0.2530 6.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.6516 -178.7224 -190.0680 16.2834 6.7005 14.9009

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