GENERAL INFO

Title: 000094796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -545.893828692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9774 5.2226 -1.3074 6.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1664 -55.2997 -59.1864 -17.7873 3.8831 -0.0174

JOB |

Energies

Energy Value Units
SCF Done: -545.893824922 Eh
Zero-point correction 0.123291 Eh
Thermal correction to Energy 0.134177 Eh
Thermal correction to Enthalpy 0.135121 Eh
Thermal correction to Gibbs Free Energy 0.085581 Eh
Sum of electronic and zero-point Energies -545.770534 Eh
Sum of electronic and thermal Energies -545.759648 Eh
Sum of electronic and thermal Enthalpies -545.758704 Eh
Sum of electronic and thermal Free Energies -545.808244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8634 5.4454 -0.0142 6.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7592 -55.4872 -58.9654 -18.2463 0.0886 -0.0051

Report data Creative Commons License
This HTML file Creative Commons License