GENERAL INFO

Title: 000235445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N5O2
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: -813.202364964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8255 -3.6799 -1.4776 4.8691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2770 -99.5716 -104.3784 16.8436 11.5687 -0.3197

JOB |

Energies

Energy Value Units
SCF Done: -813.202366503 Eh
Zero-point correction 0.256799 Eh
Thermal correction to Energy 0.273047 Eh
Thermal correction to Enthalpy 0.273991 Eh
Thermal correction to Gibbs Free Energy 0.212515 Eh
Sum of electronic and zero-point Energies -812.945568 Eh
Sum of electronic and thermal Energies -812.929320 Eh
Sum of electronic and thermal Enthalpies -812.928376 Eh
Sum of electronic and thermal Free Energies -812.989851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3354 1.2637 -3.3148 4.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8618 -105.2139 -104.0023 -9.9954 13.9917 2.4449

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