GENERAL INFO

Title: 000081225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 4
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: -962.297165922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8818 5.2100 -0.6324 5.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5622 -107.8465 -108.5173 8.3229 13.9690 -0.5067

JOB |

Energies

Energy Value Units
SCF Done: -962.297056000 Eh
Zero-point correction 0.243156 Eh
Thermal correction to Energy 0.260500 Eh
Thermal correction to Enthalpy 0.261444 Eh
Thermal correction to Gibbs Free Energy 0.196201 Eh
Sum of electronic and zero-point Energies -962.053900 Eh
Sum of electronic and thermal Energies -962.036556 Eh
Sum of electronic and thermal Enthalpies -962.035612 Eh
Sum of electronic and thermal Free Energies -962.100855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5282 2.5818 -4.6242 5.3224

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1454 -104.1542 -107.4463 10.1938 12.2126 0.9843

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