GENERAL INFO

Title: 000242635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O5
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: -1117.13448639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5072 -4.9984 -0.6428 9.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7544 -140.4082 -124.1902 -23.2161 0.4496 11.5045

JOB |

Energies

Energy Value Units
SCF Done: -1117.13443352 Eh
Zero-point correction 0.324408 Eh
Thermal correction to Energy 0.346154 Eh
Thermal correction to Enthalpy 0.347098 Eh
Thermal correction to Gibbs Free Energy 0.272519 Eh
Sum of electronic and zero-point Energies -1116.810025 Eh
Sum of electronic and thermal Energies -1116.788279 Eh
Sum of electronic and thermal Enthalpies -1116.787335 Eh
Sum of electronic and thermal Free Energies -1116.861914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5712 4.9411 0.1177 9.0416

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9068 -137.2881 -127.3128 -24.4021 -3.6815 -13.7073

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