GENERAL INFO

Title: 000147947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 5
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: -967.289703665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3632 4.8816 0.8782 5.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1007 -127.6933 -107.7850 -17.1449 0.5597 0.4952

JOB |

Energies

Energy Value Units
SCF Done: -967.289660180 Eh
Zero-point correction 0.264470 Eh
Thermal correction to Energy 0.282192 Eh
Thermal correction to Enthalpy 0.283136 Eh
Thermal correction to Gibbs Free Energy 0.216851 Eh
Sum of electronic and zero-point Energies -967.025190 Eh
Sum of electronic and thermal Energies -967.007468 Eh
Sum of electronic and thermal Enthalpies -967.006524 Eh
Sum of electronic and thermal Free Energies -967.072809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5034 4.6886 1.4880 5.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8479 -128.9594 -108.2379 -17.0833 -1.6970 -2.6898

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