GENERAL INFO

Title: 000250904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O4
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: -1001.58803691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7097 6.5565 0.4054 6.7879

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4112 -126.0498 -121.0720 32.1999 -7.9282 -0.0733

JOB |

Energies

Energy Value Units
SCF Done: -1001.58800990 Eh
Zero-point correction 0.271247 Eh
Thermal correction to Energy 0.289931 Eh
Thermal correction to Enthalpy 0.290875 Eh
Thermal correction to Gibbs Free Energy 0.223046 Eh
Sum of electronic and zero-point Energies -1001.316763 Eh
Sum of electronic and thermal Energies -1001.298079 Eh
Sum of electronic and thermal Enthalpies -1001.297135 Eh
Sum of electronic and thermal Free Energies -1001.364964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5213 6.4463 1.4848 6.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0040 -128.6013 -121.1711 32.6313 -2.7279 -1.1141

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