GENERAL INFO

Title: 000135701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 O 4
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: -621.002329711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0098 -0.9583 -2.5899 3.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9090 -73.2280 -59.0983 -3.9328 -2.1462 5.4782

JOB |

Energies

Energy Value Units
SCF Done: -621.002338478 Eh
Zero-point correction 0.127476 Eh
Thermal correction to Energy 0.139241 Eh
Thermal correction to Enthalpy 0.140185 Eh
Thermal correction to Gibbs Free Energy 0.088400 Eh
Sum of electronic and zero-point Energies -620.874862 Eh
Sum of electronic and thermal Energies -620.863098 Eh
Sum of electronic and thermal Enthalpies -620.862153 Eh
Sum of electronic and thermal Free Energies -620.913938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9374 -0.3532 2.7903 3.4153

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5234 -73.6710 -58.2456 5.5736 -2.3481 -3.0634

Report data Creative Commons License
This HTML file Creative Commons License