GENERAL INFO

Title: 000132842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 O 6
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: -1003.25951356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1143 4.2222 2.5704 4.9444

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9939 -114.4022 -110.9394 -13.1920 -6.2252 9.7796

JOB |

Energies

Energy Value Units
SCF Done: -1003.25952229 Eh
Zero-point correction 0.240279 Eh
Thermal correction to Energy 0.257684 Eh
Thermal correction to Enthalpy 0.258628 Eh
Thermal correction to Gibbs Free Energy 0.195126 Eh
Sum of electronic and zero-point Energies -1003.019243 Eh
Sum of electronic and thermal Energies -1003.001839 Eh
Sum of electronic and thermal Enthalpies -1003.000894 Eh
Sum of electronic and thermal Free Energies -1003.064396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3451 3.9891 2.9010 4.9445

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7043 -114.1193 -109.3721 -11.7229 -5.8817 9.8693

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