GENERAL INFO

Title: 000234631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N8O
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: -784.962671582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1018 -0.6704 1.2097 1.7682

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8211 -95.0465 -87.5186 0.5699 -2.1178 2.2170

JOB |

Energies

Energy Value Units
SCF Done: -784.962689893 Eh
Zero-point correction 0.196082 Eh
Thermal correction to Energy 0.210959 Eh
Thermal correction to Enthalpy 0.211903 Eh
Thermal correction to Gibbs Free Energy 0.153025 Eh
Sum of electronic and zero-point Energies -784.766607 Eh
Sum of electronic and thermal Energies -784.751731 Eh
Sum of electronic and thermal Enthalpies -784.750787 Eh
Sum of electronic and thermal Free Energies -784.809665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 -0.1442 1.4780 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7093 -92.6420 -90.4985 -1.1839 -3.1039 3.7841

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