GENERAL INFO

Title: 000127336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 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: -831.992954128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5619 5.2327 -1.7166 5.5357

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7958 -92.9951 -97.0080 -17.8340 5.4399 -7.9790

JOB |

Energies

Energy Value Units
SCF Done: -831.992949190 Eh
Zero-point correction 0.234085 Eh
Thermal correction to Energy 0.251053 Eh
Thermal correction to Enthalpy 0.251997 Eh
Thermal correction to Gibbs Free Energy 0.186189 Eh
Sum of electronic and zero-point Energies -831.758864 Eh
Sum of electronic and thermal Energies -831.741896 Eh
Sum of electronic and thermal Enthalpies -831.740952 Eh
Sum of electronic and thermal Free Energies -831.806760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2259 5.0099 2.3445 5.5359

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6164 -96.9823 -95.8542 18.8262 8.8059 6.8799

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