GENERAL INFO

Title: 000146872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 2
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: -813.258235699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6928 -0.1473 -0.9726 6.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6507 -103.6911 -102.3355 2.7630 3.0708 2.2131

JOB |

Energies

Energy Value Units
SCF Done: -813.258231955 Eh
Zero-point correction 0.255441 Eh
Thermal correction to Energy 0.272478 Eh
Thermal correction to Enthalpy 0.273422 Eh
Thermal correction to Gibbs Free Energy 0.208075 Eh
Sum of electronic and zero-point Energies -813.002791 Eh
Sum of electronic and thermal Energies -812.985754 Eh
Sum of electronic and thermal Enthalpies -812.984810 Eh
Sum of electronic and thermal Free Energies -813.050157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6761 0.7600 0.7823 6.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5218 -103.7463 -102.4509 -1.5233 -3.3356 2.1136

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