GENERAL INFO

Title: 000043349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 O 1
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: -815.346528087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4418 2.4917 -0.3545 3.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5532 -117.1749 -109.5121 10.1080 -1.4692 1.3042

JOB |

Energies

Energy Value Units
SCF Done: -815.346534464 Eh
Zero-point correction 0.280312 Eh
Thermal correction to Energy 0.299714 Eh
Thermal correction to Enthalpy 0.300658 Eh
Thermal correction to Gibbs Free Energy 0.231644 Eh
Sum of electronic and zero-point Energies -815.066222 Eh
Sum of electronic and thermal Energies -815.046820 Eh
Sum of electronic and thermal Enthalpies -815.045876 Eh
Sum of electronic and thermal Free Energies -815.114891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3705 -2.5479 -0.4330 3.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5003 -116.7270 -109.6853 10.3231 1.7256 -1.7347

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