GENERAL INFO

Title: 000296444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N6O5
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: -1130.83489322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4904 -5.3930 1.3642 5.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1726 -121.4048 -129.6646 -17.1206 -0.5331 1.8062

JOB |

Energies

Energy Value Units
SCF Done: -1130.83484485 Eh
Zero-point correction 0.271165 Eh
Thermal correction to Energy 0.290423 Eh
Thermal correction to Enthalpy 0.291368 Eh
Thermal correction to Gibbs Free Energy 0.223094 Eh
Sum of electronic and zero-point Energies -1130.563679 Eh
Sum of electronic and thermal Energies -1130.544421 Eh
Sum of electronic and thermal Enthalpies -1130.543477 Eh
Sum of electronic and thermal Free Energies -1130.611751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9238 5.6783 -0.2638 5.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2467 -119.9181 -129.0618 17.0216 2.2159 1.8594

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