GENERAL INFO

Title: 000282538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N4O2
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: -757.886640251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5020 -0.9425 -0.3708 3.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9005 -86.5490 -92.1099 8.0267 18.6918 -2.6935

JOB |

Energies

Energy Value Units
SCF Done: -757.886653160 Eh
Zero-point correction 0.236274 Eh
Thermal correction to Energy 0.252672 Eh
Thermal correction to Enthalpy 0.253616 Eh
Thermal correction to Gibbs Free Energy 0.188869 Eh
Sum of electronic and zero-point Energies -757.650380 Eh
Sum of electronic and thermal Energies -757.633981 Eh
Sum of electronic and thermal Enthalpies -757.633037 Eh
Sum of electronic and thermal Free Energies -757.697784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6098 0.2640 0.4401 3.6461

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4316 -84.7307 -92.0989 -1.7959 -18.9591 1.5340

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