GENERAL INFO

Title: 000189148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 5
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -929.307496691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 -7.7894 -1.5202 7.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3160 -107.8388 -109.0325 -7.9612 5.8524 8.2654

JOB |

Energies

Energy Value Units
SCF Done: -929.307498914 Eh
Zero-point correction 0.259081 Eh
Thermal correction to Energy 0.275953 Eh
Thermal correction to Enthalpy 0.276897 Eh
Thermal correction to Gibbs Free Energy 0.214675 Eh
Sum of electronic and zero-point Energies -929.048418 Eh
Sum of electronic and thermal Energies -929.031546 Eh
Sum of electronic and thermal Enthalpies -929.030602 Eh
Sum of electronic and thermal Free Energies -929.092824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2819 7.4233 2.4982 7.9367

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7990 -113.4189 -106.1678 5.8564 -5.0907 7.7815

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