GENERAL INFO

Title: 000096851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 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: -1017.63229383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1956 -4.8490 -0.5976 5.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8191 -125.6099 -117.1288 1.6907 2.9614 -4.2971

JOB |

Energies

Energy Value Units
SCF Done: -1017.63229534 Eh
Zero-point correction 0.261283 Eh
Thermal correction to Energy 0.278633 Eh
Thermal correction to Enthalpy 0.279577 Eh
Thermal correction to Gibbs Free Energy 0.217234 Eh
Sum of electronic and zero-point Energies -1017.371012 Eh
Sum of electronic and thermal Energies -1017.353662 Eh
Sum of electronic and thermal Enthalpies -1017.352718 Eh
Sum of electronic and thermal Free Energies -1017.415061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8969 -4.6363 0.4560 5.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5477 -124.3696 -116.7832 -5.9611 3.7148 3.3327

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