GENERAL INFO

Title: 000105016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86916
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: -1037.44231092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5894 1.3193 -2.2597 8.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0344 -116.3460 -111.9802 -2.7954 -3.3624 -2.6198

JOB |

Energies

Energy Value Units
SCF Done: -1037.44225137 Eh
Zero-point correction 0.245875 Eh
Thermal correction to Energy 0.263746 Eh
Thermal correction to Enthalpy 0.264690 Eh
Thermal correction to Gibbs Free Energy 0.200177 Eh
Sum of electronic and zero-point Energies -1037.196376 Eh
Sum of electronic and thermal Energies -1037.178506 Eh
Sum of electronic and thermal Enthalpies -1037.177561 Eh
Sum of electronic and thermal Free Energies -1037.242074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5595 1.3975 2.3119 8.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3298 -116.1382 -112.1190 2.9515 -2.7877 2.7184

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