GENERAL INFO

Title: 000150332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 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: -755.827240988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6740 5.9511 0.8223 6.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8491 -92.7266 -81.2259 16.7254 -11.4349 2.1868

JOB |

Energies

Energy Value Units
SCF Done: -755.827238550 Eh
Zero-point correction 0.209290 Eh
Thermal correction to Energy 0.224857 Eh
Thermal correction to Enthalpy 0.225801 Eh
Thermal correction to Gibbs Free Energy 0.164735 Eh
Sum of electronic and zero-point Energies -755.617948 Eh
Sum of electronic and thermal Energies -755.602381 Eh
Sum of electronic and thermal Enthalpies -755.601437 Eh
Sum of electronic and thermal Free Energies -755.662503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7729 -5.9792 -0.0084 6.2365

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3961 -93.0113 -82.7985 15.2273 13.4040 -3.7654

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