GENERAL INFO

Title: 000277987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N6O2
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: -867.290194198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3597 1.2767 -1.7223 3.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6544 -109.4502 -101.8893 18.4201 -6.4707 -4.8275

JOB |

Energies

Energy Value Units
SCF Done: -867.290159383 Eh
Zero-point correction 0.251279 Eh
Thermal correction to Energy 0.266601 Eh
Thermal correction to Enthalpy 0.267545 Eh
Thermal correction to Gibbs Free Energy 0.207892 Eh
Sum of electronic and zero-point Energies -867.038880 Eh
Sum of electronic and thermal Energies -867.023559 Eh
Sum of electronic and thermal Enthalpies -867.022615 Eh
Sum of electronic and thermal Free Energies -867.082268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3806 1.3752 1.6148 3.1884

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7958 -109.2649 -102.0139 -18.1911 -5.3820 5.5880

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