GENERAL INFO

Title: 000259812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O4
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: -1017.63508675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4237 -4.1001 -0.5435 5.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9074 -123.3337 -112.6810 9.2032 12.4631 -8.0177

JOB |

Energies

Energy Value Units
SCF Done: -1017.63515046 Eh
Zero-point correction 0.261161 Eh
Thermal correction to Energy 0.278684 Eh
Thermal correction to Enthalpy 0.279628 Eh
Thermal correction to Gibbs Free Energy 0.215800 Eh
Sum of electronic and zero-point Energies -1017.373990 Eh
Sum of electronic and thermal Energies -1017.356467 Eh
Sum of electronic and thermal Enthalpies -1017.355522 Eh
Sum of electronic and thermal Free Energies -1017.419350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1076 4.0291 1.7121 5.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0019 -118.1420 -118.3339 -3.2850 -13.8360 -11.1485

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