GENERAL INFO

Title: 000250010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158125
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: -528.167250605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5258 5.0977 0.0167 5.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6432 -63.8214 -67.4013 3.8040 -1.6485 0.7828

JOB |

Energies

Energy Value Units
SCF Done: -528.167251911 Eh
Zero-point correction 0.166102 Eh
Thermal correction to Energy 0.177684 Eh
Thermal correction to Enthalpy 0.178628 Eh
Thermal correction to Gibbs Free Energy 0.129711 Eh
Sum of electronic and zero-point Energies -528.001150 Eh
Sum of electronic and thermal Energies -527.989568 Eh
Sum of electronic and thermal Enthalpies -527.988624 Eh
Sum of electronic and thermal Free Energies -528.037541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5245 5.0979 -0.0390 5.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6658 -64.3010 -67.3804 -3.7360 -1.7004 -0.7871

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