GENERAL INFO

Title: 000084236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 8 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: -1495.67450592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9381 -3.0561 -1.1363 3.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6904 -145.1442 -156.9317 6.2319 6.1896 8.5984

JOB |

Energies

Energy Value Units
SCF Done: -1495.67449127 Eh
Zero-point correction 0.192133 Eh
Thermal correction to Energy 0.215350 Eh
Thermal correction to Enthalpy 0.216294 Eh
Thermal correction to Gibbs Free Energy 0.134929 Eh
Sum of electronic and zero-point Energies -1495.482358 Eh
Sum of electronic and thermal Energies -1495.459141 Eh
Sum of electronic and thermal Enthalpies -1495.458197 Eh
Sum of electronic and thermal Free Energies -1495.539563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4348 2.2702 2.4833 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8561 -153.9546 -146.6064 -0.9981 -5.8415 11.3046

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