GENERAL INFO

Title: 000047631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -1114.53202660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9512 5.7244 -2.1063 7.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9743 -132.7870 -124.7872 16.0429 -1.0029 -0.4156

JOB |

Energies

Energy Value Units
SCF Done: -1114.53201036 Eh
Zero-point correction 0.277817 Eh
Thermal correction to Energy 0.297894 Eh
Thermal correction to Enthalpy 0.298838 Eh
Thermal correction to Gibbs Free Energy 0.228102 Eh
Sum of electronic and zero-point Energies -1114.254193 Eh
Sum of electronic and thermal Energies -1114.234117 Eh
Sum of electronic and thermal Enthalpies -1114.233173 Eh
Sum of electronic and thermal Free Energies -1114.303908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9216 -6.1229 0.0643 7.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6115 -131.1787 -126.0914 16.4769 -5.1241 3.3786

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