GENERAL INFO

Title: 000253608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O8
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: -1116.40546458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4058 0.0190 0.5063 5.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9637 -127.5293 -124.0189 1.9128 1.8733 -2.4675

JOB |

Energies

Energy Value Units
SCF Done: -1116.40547530 Eh
Zero-point correction 0.255741 Eh
Thermal correction to Energy 0.278139 Eh
Thermal correction to Enthalpy 0.279083 Eh
Thermal correction to Gibbs Free Energy 0.200466 Eh
Sum of electronic and zero-point Energies -1116.149735 Eh
Sum of electronic and thermal Energies -1116.127336 Eh
Sum of electronic and thermal Enthalpies -1116.126392 Eh
Sum of electronic and thermal Free Energies -1116.205009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4187 0.0706 0.3331 5.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3917 -127.7994 -123.8369 1.8593 1.6500 -2.3026

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