GENERAL INFO

Title: 000011444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 3
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: -834.306539419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1186 3.4696 -0.6387 4.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2998 -115.4679 -93.5692 2.8670 10.3529 -15.1299

JOB |

Energies

Energy Value Units
SCF Done: -834.306516183 Eh
Zero-point correction 0.265325 Eh
Thermal correction to Energy 0.283584 Eh
Thermal correction to Enthalpy 0.284528 Eh
Thermal correction to Gibbs Free Energy 0.216812 Eh
Sum of electronic and zero-point Energies -834.041191 Eh
Sum of electronic and thermal Energies -834.022932 Eh
Sum of electronic and thermal Enthalpies -834.021988 Eh
Sum of electronic and thermal Free Energies -834.089704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5817 4.4345 0.0556 4.7085

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1707 -106.4747 -100.8533 -4.7801 3.5749 -21.0103

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