GENERAL INFO

Title: 000098142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -569.072324276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9898 3.2764 0.0639 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8132 -74.2701 -63.3381 -10.7723 -0.1300 -0.1730

JOB |

Energies

Energy Value Units
SCF Done: -569.072322916 Eh
Zero-point correction 0.161683 Eh
Thermal correction to Energy 0.173325 Eh
Thermal correction to Enthalpy 0.174269 Eh
Thermal correction to Gibbs Free Energy 0.123288 Eh
Sum of electronic and zero-point Energies -568.910640 Eh
Sum of electronic and thermal Energies -568.898998 Eh
Sum of electronic and thermal Enthalpies -568.898054 Eh
Sum of electronic and thermal Free Energies -568.949035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0586 -3.2307 0.1498 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7249 -74.9127 -63.3555 -9.8274 0.3832 0.4826

Report data Creative Commons License
This HTML file Creative Commons License