GENERAL INFO

Title: 000274617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O2
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: -735.963013979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1701 -1.1915 -2.4730 2.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6141 -108.5847 -86.8680 -6.2027 -11.5989 -5.7557

JOB |

Energies

Energy Value Units
SCF Done: -735.963023539 Eh
Zero-point correction 0.223139 Eh
Thermal correction to Energy 0.238538 Eh
Thermal correction to Enthalpy 0.239482 Eh
Thermal correction to Gibbs Free Energy 0.178157 Eh
Sum of electronic and zero-point Energies -735.739885 Eh
Sum of electronic and thermal Energies -735.724486 Eh
Sum of electronic and thermal Enthalpies -735.723541 Eh
Sum of electronic and thermal Free Energies -735.784867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 1.3605 -2.3417 2.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8317 -109.7895 -88.9660 -5.7816 9.8196 5.3928

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