GENERAL INFO

Title: 000075572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 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: -856.189565831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8580 1.7612 -2.0950 6.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3498 -103.2524 -108.2631 -0.6078 -19.6543 -5.1587

JOB |

Energies

Energy Value Units
SCF Done: -856.189573204 Eh
Zero-point correction 0.277540 Eh
Thermal correction to Energy 0.298147 Eh
Thermal correction to Enthalpy 0.299091 Eh
Thermal correction to Gibbs Free Energy 0.222995 Eh
Sum of electronic and zero-point Energies -855.912033 Eh
Sum of electronic and thermal Energies -855.891426 Eh
Sum of electronic and thermal Enthalpies -855.890482 Eh
Sum of electronic and thermal Free Energies -855.966579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6838 -1.2478 -2.8176 6.4654

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6203 -106.3036 -108.2812 -4.0138 19.5320 5.3406

Report data Creative Commons License
This HTML file Creative Commons License