GENERAL INFO

Title: 000128359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 5
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: -1037.41013469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4133 -2.0138 0.5303 10.6195

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8859 -122.4190 -116.8934 -24.3934 0.0985 0.0657

JOB |

Energies

Energy Value Units
SCF Done: -1037.41012674 Eh
Zero-point correction 0.243584 Eh
Thermal correction to Energy 0.262009 Eh
Thermal correction to Enthalpy 0.262954 Eh
Thermal correction to Gibbs Free Energy 0.196456 Eh
Sum of electronic and zero-point Energies -1037.166543 Eh
Sum of electronic and thermal Energies -1037.148117 Eh
Sum of electronic and thermal Enthalpies -1037.147173 Eh
Sum of electronic and thermal Free Energies -1037.213671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4592 -1.8183 0.2722 10.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2287 -123.6174 -116.9051 22.2304 -5.2355 0.9014

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