GENERAL INFO

Title: 000286010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178838
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: -1001.55675486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1162 1.1934 -2.0861 2.6499

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7711 -116.6991 -122.4232 -5.7966 -2.8382 -5.6800

JOB |

Energies

Energy Value Units
SCF Done: -1001.55675412 Eh
Zero-point correction 0.271065 Eh
Thermal correction to Energy 0.289724 Eh
Thermal correction to Enthalpy 0.290668 Eh
Thermal correction to Gibbs Free Energy 0.223141 Eh
Sum of electronic and zero-point Energies -1001.285689 Eh
Sum of electronic and thermal Energies -1001.267031 Eh
Sum of electronic and thermal Enthalpies -1001.266086 Eh
Sum of electronic and thermal Free Energies -1001.333613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6447 2.4835 -0.6625 2.6500

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1490 -117.2775 -119.8487 -5.8719 -7.5742 -4.6293

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