GENERAL INFO

Title: 000286003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O5
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: -1152.84841421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2215 -1.5243 0.8390 2.8218

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0234 -122.9130 -138.9838 -7.1501 4.9729 1.4240

JOB |

Energies

Energy Value Units
SCF Done: -1152.84826438 Eh
Zero-point correction 0.286394 Eh
Thermal correction to Energy 0.306572 Eh
Thermal correction to Enthalpy 0.307516 Eh
Thermal correction to Gibbs Free Energy 0.236392 Eh
Sum of electronic and zero-point Energies -1152.561870 Eh
Sum of electronic and thermal Energies -1152.541693 Eh
Sum of electronic and thermal Enthalpies -1152.540749 Eh
Sum of electronic and thermal Free Energies -1152.611872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0673 1.8299 -0.5808 2.8213

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9495 -124.8219 -137.8855 7.0887 -6.6258 2.1344

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