GENERAL INFO

Title: 000171205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 4
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: -906.828117429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9326 0.4971 -1.6556 1.9641

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7594 -114.2517 -101.0873 5.0130 3.0355 1.7194

JOB |

Energies

Energy Value Units
SCF Done: -906.828179105 Eh
Zero-point correction 0.219499 Eh
Thermal correction to Energy 0.237053 Eh
Thermal correction to Enthalpy 0.237997 Eh
Thermal correction to Gibbs Free Energy 0.172699 Eh
Sum of electronic and zero-point Energies -906.608680 Eh
Sum of electronic and thermal Energies -906.591127 Eh
Sum of electronic and thermal Enthalpies -906.590182 Eh
Sum of electronic and thermal Free Energies -906.655480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 0.8023 1.5093 1.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3640 -114.6299 -101.1437 -5.2172 5.4322 0.9837

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