GENERAL INFO

Title: 000251707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O5
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: -983.412934641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0397 -2.3594 -1.2591 5.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6367 -122.1901 -113.5939 -9.4350 -0.0287 5.6820

JOB |

Energies

Energy Value Units
SCF Done: -983.412969628 Eh
Zero-point correction 0.250069 Eh
Thermal correction to Energy 0.270016 Eh
Thermal correction to Enthalpy 0.270961 Eh
Thermal correction to Gibbs Free Energy 0.199157 Eh
Sum of electronic and zero-point Energies -983.162900 Eh
Sum of electronic and thermal Energies -983.142953 Eh
Sum of electronic and thermal Enthalpies -983.142009 Eh
Sum of electronic and thermal Free Energies -983.213813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0727 -2.1787 1.4386 5.7052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5388 -122.5558 -112.8504 10.0837 -0.4048 -5.0723

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