GENERAL INFO

Title: 000246396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O4
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: -1002.80653009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7484 -1.4842 1.1082 6.0394

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0797 -121.8470 -118.3612 3.2648 -7.6517 -4.9821

JOB |

Energies

Energy Value Units
SCF Done: -1002.80653733 Eh
Zero-point correction 0.292457 Eh
Thermal correction to Energy 0.313462 Eh
Thermal correction to Enthalpy 0.314406 Eh
Thermal correction to Gibbs Free Energy 0.241214 Eh
Sum of electronic and zero-point Energies -1002.514081 Eh
Sum of electronic and thermal Energies -1002.493075 Eh
Sum of electronic and thermal Enthalpies -1002.492131 Eh
Sum of electronic and thermal Free Energies -1002.565324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6726 -1.6883 -1.2062 6.0402

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4553 -115.6652 -123.0363 7.8088 2.2612 4.5562

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