GENERAL INFO

Title: 000143144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 2
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: -469.441077015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4346 -1.9891 0.0000 7.6961

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9789 -52.2555 -51.5718 -1.9242 -0.0010 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -469.441079572 Eh
Zero-point correction 0.097909 Eh
Thermal correction to Energy 0.105138 Eh
Thermal correction to Enthalpy 0.106082 Eh
Thermal correction to Gibbs Free Energy 0.065417 Eh
Sum of electronic and zero-point Energies -469.343171 Eh
Sum of electronic and thermal Energies -469.335942 Eh
Sum of electronic and thermal Enthalpies -469.334998 Eh
Sum of electronic and thermal Free Energies -469.375663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3285 2.3499 0.0000 7.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2074 -52.3603 -51.5720 -1.7036 0.0010 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License