GENERAL INFO

Title: 000027274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 8
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: -1115.21125453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6127 -0.3217 0.6029 5.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6212 -125.3571 -122.7310 1.3926 1.4324 -2.6447

JOB |

Energies

Energy Value Units
SCF Done: -1115.21119679 Eh
Zero-point correction 0.236604 Eh
Thermal correction to Energy 0.256184 Eh
Thermal correction to Enthalpy 0.257128 Eh
Thermal correction to Gibbs Free Energy 0.184719 Eh
Sum of electronic and zero-point Energies -1114.974593 Eh
Sum of electronic and thermal Energies -1114.955013 Eh
Sum of electronic and thermal Enthalpies -1114.954069 Eh
Sum of electronic and thermal Free Energies -1115.026478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6195 0.4054 -0.4768 5.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6429 -125.8544 -122.0120 -1.7401 -1.1339 -2.2001

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