GENERAL INFO

Title: 000114682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -890.049340074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3573 -5.2274 0.5150 5.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8283 -102.7568 -100.8211 -12.9165 12.1436 1.3870

JOB |

Energies

Energy Value Units
SCF Done: -890.049309073 Eh
Zero-point correction 0.230489 Eh
Thermal correction to Energy 0.246614 Eh
Thermal correction to Enthalpy 0.247558 Eh
Thermal correction to Gibbs Free Energy 0.186846 Eh
Sum of electronic and zero-point Energies -889.818821 Eh
Sum of electronic and thermal Energies -889.802695 Eh
Sum of electronic and thermal Enthalpies -889.801751 Eh
Sum of electronic and thermal Free Energies -889.862463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3661 -5.2323 0.4571 5.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7350 -102.4601 -101.8935 -13.9819 10.6586 2.3543

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