GENERAL INFO

Title: 000152322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -872.365922411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8333 3.3265 -3.0905 4.8967

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4323 -107.5305 -104.4474 9.8781 -0.9424 -13.2124

JOB |

Energies

Energy Value Units
SCF Done: -872.365895645 Eh
Zero-point correction 0.273482 Eh
Thermal correction to Energy 0.290919 Eh
Thermal correction to Enthalpy 0.291864 Eh
Thermal correction to Gibbs Free Energy 0.226521 Eh
Sum of electronic and zero-point Energies -872.092414 Eh
Sum of electronic and thermal Energies -872.074976 Eh
Sum of electronic and thermal Enthalpies -872.074032 Eh
Sum of electronic and thermal Free Energies -872.139375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0459 0.5312 4.8670 4.8962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3763 -118.2998 -99.2803 -8.8568 -6.7689 -2.3492

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