GENERAL INFO

Title: 000210192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -665.603433879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1417 0.6267 -1.7379 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4955 -76.3015 -89.2528 -9.4633 9.8420 3.8727

JOB |

Energies

Energy Value Units
SCF Done: -665.603465375 Eh
Zero-point correction 0.225734 Eh
Thermal correction to Energy 0.239320 Eh
Thermal correction to Enthalpy 0.240264 Eh
Thermal correction to Gibbs Free Energy 0.183935 Eh
Sum of electronic and zero-point Energies -665.377731 Eh
Sum of electronic and thermal Energies -665.364146 Eh
Sum of electronic and thermal Enthalpies -665.363201 Eh
Sum of electronic and thermal Free Energies -665.419530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1630 -0.5090 1.7499 2.8284

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8338 -77.7165 -89.0463 11.2256 -9.0832 4.5138

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