GENERAL INFO

Title: 000280214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O5
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: -1114.77044576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7178 -1.3596 2.3966 9.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7048 -117.1671 -125.8307 -0.9376 7.6547 10.0258

JOB |

Energies

Energy Value Units
SCF Done: -1114.77040506 Eh
Zero-point correction 0.281737 Eh
Thermal correction to Energy 0.301422 Eh
Thermal correction to Enthalpy 0.302366 Eh
Thermal correction to Gibbs Free Energy 0.233001 Eh
Sum of electronic and zero-point Energies -1114.488668 Eh
Sum of electronic and thermal Energies -1114.468983 Eh
Sum of electronic and thermal Enthalpies -1114.468039 Eh
Sum of electronic and thermal Free Energies -1114.537404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0653 0.2306 1.1681 9.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5191 -119.3743 -126.7736 -6.1921 8.3236 12.1488

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