GENERAL INFO

Title: 000189926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 5 O 4 P 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: -1264.83269071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6963 2.8274 -3.1219 4.5407

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5473 -114.1184 -128.0951 -1.6281 16.1016 5.2286

JOB |

Energies

Energy Value Units
SCF Done: -1264.83270008 Eh
Zero-point correction 0.226819 Eh
Thermal correction to Energy 0.244433 Eh
Thermal correction to Enthalpy 0.245377 Eh
Thermal correction to Gibbs Free Energy 0.179601 Eh
Sum of electronic and zero-point Energies -1264.605881 Eh
Sum of electronic and thermal Energies -1264.588267 Eh
Sum of electronic and thermal Enthalpies -1264.587323 Eh
Sum of electronic and thermal Free Energies -1264.653099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0265 3.9297 1.0327 4.5404

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4787 -121.5837 -118.9822 9.3208 12.4316 -6.9930

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