GENERAL INFO

Title: 000209358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 4
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: -908.232858133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7500 4.7430 0.3430 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6928 -108.0323 -105.7751 -11.5083 -1.5282 3.7225

JOB |

Energies

Energy Value Units
SCF Done: -908.232832345 Eh
Zero-point correction 0.246222 Eh
Thermal correction to Energy 0.264388 Eh
Thermal correction to Enthalpy 0.265333 Eh
Thermal correction to Gibbs Free Energy 0.199348 Eh
Sum of electronic and zero-point Energies -907.986611 Eh
Sum of electronic and thermal Energies -907.968444 Eh
Sum of electronic and thermal Enthalpies -907.967500 Eh
Sum of electronic and thermal Free Energies -908.033484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9313 4.6794 0.2279 5.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0592 -108.6784 -105.9770 -11.1864 -1.4667 2.9909

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