GENERAL INFO

Title: 000141439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 N 5 O 3
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: -577.902131064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8548 1.5151 -0.0881 9.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5125 -57.4005 -56.1564 1.5649 4.0970 -0.9360

JOB |

Energies

Energy Value Units
SCF Done: -577.902133838 Eh
Zero-point correction 0.101790 Eh
Thermal correction to Energy 0.111734 Eh
Thermal correction to Enthalpy 0.112678 Eh
Thermal correction to Gibbs Free Energy 0.065543 Eh
Sum of electronic and zero-point Energies -577.800344 Eh
Sum of electronic and thermal Energies -577.790400 Eh
Sum of electronic and thermal Enthalpies -577.789456 Eh
Sum of electronic and thermal Free Energies -577.836591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7351 -2.1563 0.0092 9.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1283 -56.2276 -58.5805 -1.3821 -0.0683 0.0168

Report data Creative Commons License
This HTML file Creative Commons License