GENERAL INFO

Title: 000023723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4 O 12
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: -1275.80968752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 0.0005 -0.4309 0.4310

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7174 -120.6883 -123.3716 7.5612 -0.0279 -0.0609

JOB |

Energies

Energy Value Units
SCF Done: -1275.80966694 Eh
Zero-point correction 0.148813 Eh
Thermal correction to Energy 0.169526 Eh
Thermal correction to Enthalpy 0.170470 Eh
Thermal correction to Gibbs Free Energy 0.092717 Eh
Sum of electronic and zero-point Energies -1275.660853 Eh
Sum of electronic and thermal Energies -1275.640141 Eh
Sum of electronic and thermal Enthalpies -1275.639197 Eh
Sum of electronic and thermal Free Energies -1275.716950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0041 -0.4308 0.4308

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3784 -118.0257 -123.3613 5.6019 0.0103 0.0117

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