GENERAL INFO

Title: 000101187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -817.102346221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1967 -2.9353 2.2382 4.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4706 -105.6025 -97.0876 2.0591 5.6271 5.2499

JOB |

Energies

Energy Value Units
SCF Done: -817.102325463 Eh
Zero-point correction 0.255277 Eh
Thermal correction to Energy 0.272596 Eh
Thermal correction to Enthalpy 0.273541 Eh
Thermal correction to Gibbs Free Energy 0.208026 Eh
Sum of electronic and zero-point Energies -816.847048 Eh
Sum of electronic and thermal Energies -816.829729 Eh
Sum of electronic and thermal Enthalpies -816.828785 Eh
Sum of electronic and thermal Free Energies -816.894299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5354 3.0128 1.7162 4.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7227 -107.0814 -93.6273 0.5867 -4.5551 -3.2444

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