GENERAL INFO

Title: 000150677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 5
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: -774.582351444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8933 -3.0979 -1.5443 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5604 -84.5021 -77.6449 -11.9894 -7.8320 5.9530

JOB |

Energies

Energy Value Units
SCF Done: -774.582347609 Eh
Zero-point correction 0.187362 Eh
Thermal correction to Energy 0.202086 Eh
Thermal correction to Enthalpy 0.203030 Eh
Thermal correction to Gibbs Free Energy 0.144990 Eh
Sum of electronic and zero-point Energies -774.394985 Eh
Sum of electronic and thermal Energies -774.380262 Eh
Sum of electronic and thermal Enthalpies -774.379317 Eh
Sum of electronic and thermal Free Energies -774.437357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8725 3.1400 1.4834 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1386 -84.1487 -78.0293 11.4649 7.9396 5.8713

Report data Creative Commons License
This HTML file Creative Commons License