GENERAL INFO

Title: 000199296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 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: -741.936362092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5176 2.8266 -6.6904 8.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1996 -93.2539 -113.6267 5.5371 -5.2334 0.7416

JOB |

Energies

Energy Value Units
SCF Done: -741.936359134 Eh
Zero-point correction 0.250427 Eh
Thermal correction to Energy 0.266383 Eh
Thermal correction to Enthalpy 0.267327 Eh
Thermal correction to Gibbs Free Energy 0.204655 Eh
Sum of electronic and zero-point Energies -741.685932 Eh
Sum of electronic and thermal Energies -741.669976 Eh
Sum of electronic and thermal Enthalpies -741.669032 Eh
Sum of electronic and thermal Free Energies -741.731704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6079 -7.6349 -0.1764 8.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7595 -104.3357 -95.5011 -10.7741 0.2105 2.8209

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