GENERAL INFO

Title: 000268570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O4
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: -909.459148011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2969 0.8506 -2.2706 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1789 -88.7426 -106.1221 0.2307 -13.2940 5.3783

JOB |

Energies

Energy Value Units
SCF Done: -909.459048275 Eh
Zero-point correction 0.272262 Eh
Thermal correction to Energy 0.289903 Eh
Thermal correction to Enthalpy 0.290847 Eh
Thermal correction to Gibbs Free Energy 0.227079 Eh
Sum of electronic and zero-point Energies -909.186786 Eh
Sum of electronic and thermal Energies -909.169145 Eh
Sum of electronic and thermal Enthalpies -909.168201 Eh
Sum of electronic and thermal Free Energies -909.231969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0845 -0.1165 2.6872 4.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5711 -87.9046 -104.8916 -3.9440 10.3258 4.2078

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