GENERAL INFO

Title: 000258130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O4
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: -984.417178912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4769 2.1797 0.5432 4.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5274 -125.8099 -114.2237 1.9267 2.1736 -3.5263

JOB |

Energies

Energy Value Units
SCF Done: -984.417205410 Eh
Zero-point correction 0.256928 Eh
Thermal correction to Energy 0.276595 Eh
Thermal correction to Enthalpy 0.277539 Eh
Thermal correction to Gibbs Free Energy 0.206174 Eh
Sum of electronic and zero-point Energies -984.160278 Eh
Sum of electronic and thermal Energies -984.140610 Eh
Sum of electronic and thermal Enthalpies -984.139666 Eh
Sum of electronic and thermal Free Energies -984.211032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6106 -2.0129 0.2097 4.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8075 -127.1056 -113.1462 1.8524 -1.2653 0.7447

Report data Creative Commons License
This HTML file Creative Commons License