GENERAL INFO

Title: 000124354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -891.265952893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7716 2.2795 3.7565 4.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7096 -100.6017 -103.1254 -6.5204 3.3390 5.4526

JOB |

Energies

Energy Value Units
SCF Done: -891.265885009 Eh
Zero-point correction 0.253834 Eh
Thermal correction to Energy 0.270025 Eh
Thermal correction to Enthalpy 0.270969 Eh
Thermal correction to Gibbs Free Energy 0.209689 Eh
Sum of electronic and zero-point Energies -891.012051 Eh
Sum of electronic and thermal Energies -890.995860 Eh
Sum of electronic and thermal Enthalpies -890.994916 Eh
Sum of electronic and thermal Free Energies -891.056196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6237 4.3799 0.5722 4.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4081 -98.2555 -105.6410 1.1994 8.3384 3.8328

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