GENERAL INFO

Title: 000290043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O4
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: -985.523729736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1448 3.4226 2.6663 4.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8442 -107.8345 -117.4524 -5.6768 8.7225 -3.3462

JOB |

Energies

Energy Value Units
SCF Done: -985.523725668 Eh
Zero-point correction 0.282860 Eh
Thermal correction to Energy 0.301310 Eh
Thermal correction to Enthalpy 0.302255 Eh
Thermal correction to Gibbs Free Energy 0.235440 Eh
Sum of electronic and zero-point Energies -985.240866 Eh
Sum of electronic and thermal Energies -985.222415 Eh
Sum of electronic and thermal Enthalpies -985.221471 Eh
Sum of electronic and thermal Free Energies -985.288286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8341 3.9147 -2.0279 4.4870

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8502 -109.9534 -114.6798 4.8515 9.1564 4.6829

Report data Creative Commons License
This HTML file Creative Commons License