GENERAL INFO

Title: 000276156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172695
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: -1001.59459204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6756 1.0283 0.2397 1.2535

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1200 -124.1847 -114.6951 3.9224 -3.2235 -3.8562

JOB |

Energies

Energy Value Units
SCF Done: -1001.59452636 Eh
Zero-point correction 0.271701 Eh
Thermal correction to Energy 0.289300 Eh
Thermal correction to Enthalpy 0.290244 Eh
Thermal correction to Gibbs Free Energy 0.226680 Eh
Sum of electronic and zero-point Energies -1001.322825 Eh
Sum of electronic and thermal Energies -1001.305227 Eh
Sum of electronic and thermal Enthalpies -1001.304282 Eh
Sum of electronic and thermal Free Energies -1001.367847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6788 -0.9616 0.4303 1.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0956 -122.0108 -116.5705 4.8222 2.8067 5.6340

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