GENERAL INFO

Title: 000252408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154307
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: -1001.57822435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7818 3.6970 3.3428 5.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8794 -114.6553 -123.6909 17.5955 1.3619 -4.8264

JOB |

Energies

Energy Value Units
SCF Done: -1001.57817815 Eh
Zero-point correction 0.271834 Eh
Thermal correction to Energy 0.290092 Eh
Thermal correction to Enthalpy 0.291036 Eh
Thermal correction to Gibbs Free Energy 0.224074 Eh
Sum of electronic and zero-point Energies -1001.306344 Eh
Sum of electronic and thermal Energies -1001.288086 Eh
Sum of electronic and thermal Enthalpies -1001.287142 Eh
Sum of electronic and thermal Free Energies -1001.354104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6387 -4.6656 -1.8120 5.0457

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0835 -120.0058 -119.6645 -15.8557 5.4292 -6.0953

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