GENERAL INFO

Title: 000225048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134926
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: -758.008407347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8369 0.8450 0.0004 4.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0154 -97.8267 -93.4112 3.2300 -0.0002 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -758.008412709 Eh
Zero-point correction 0.238970 Eh
Thermal correction to Energy 0.254540 Eh
Thermal correction to Enthalpy 0.255484 Eh
Thermal correction to Gibbs Free Energy 0.196159 Eh
Sum of electronic and zero-point Energies -757.769443 Eh
Sum of electronic and thermal Energies -757.753873 Eh
Sum of electronic and thermal Enthalpies -757.752929 Eh
Sum of electronic and thermal Free Energies -757.812254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8274 0.8969 -0.0004 4.9100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4155 -97.7634 -93.4113 -3.2526 -0.0022 0.0011

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