GENERAL INFO

Title: 000278402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177022
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: -1001.58413320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2765 2.2222 -0.4312 4.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0165 -135.6292 -116.5850 -1.0172 -5.0469 4.0390

JOB |

Energies

Energy Value Units
SCF Done: -1001.58417890 Eh
Zero-point correction 0.272398 Eh
Thermal correction to Energy 0.290178 Eh
Thermal correction to Enthalpy 0.291122 Eh
Thermal correction to Gibbs Free Energy 0.225943 Eh
Sum of electronic and zero-point Energies -1001.311781 Eh
Sum of electronic and thermal Energies -1001.294001 Eh
Sum of electronic and thermal Enthalpies -1001.293057 Eh
Sum of electronic and thermal Free Energies -1001.358236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1690 -2.4542 -0.0693 4.8382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2274 -136.2816 -116.5397 -1.0505 4.9884 1.7024

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