GENERAL INFO

Title: 000230048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4O
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: -528.195532770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9240 1.9288 9.8102 10.4169

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2324 -66.5856 -78.1106 2.6255 11.1360 2.0327

JOB |

Energies

Energy Value Units
SCF Done: -528.195537364 Eh
Zero-point correction 0.166810 Eh
Thermal correction to Energy 0.178385 Eh
Thermal correction to Enthalpy 0.179329 Eh
Thermal correction to Gibbs Free Energy 0.129772 Eh
Sum of electronic and zero-point Energies -528.028727 Eh
Sum of electronic and thermal Energies -528.017152 Eh
Sum of electronic and thermal Enthalpies -528.016208 Eh
Sum of electronic and thermal Free Energies -528.065766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5449 -9.7921 -0.2397 10.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3998 -69.1918 -67.7434 -12.7905 -1.0519 1.6047

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