GENERAL INFO

Title: 000124345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90877
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: -890.057410851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4879 1.3735 -3.1152 8.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9322 -106.4850 -100.3068 12.0421 -7.2402 -8.3133

JOB |

Energies

Energy Value Units
SCF Done: -890.057418428 Eh
Zero-point correction 0.230808 Eh
Thermal correction to Energy 0.246940 Eh
Thermal correction to Enthalpy 0.247885 Eh
Thermal correction to Gibbs Free Energy 0.186551 Eh
Sum of electronic and zero-point Energies -889.826611 Eh
Sum of electronic and thermal Energies -889.810478 Eh
Sum of electronic and thermal Enthalpies -889.809534 Eh
Sum of electronic and thermal Free Energies -889.870868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2938 -1.9337 3.2749 8.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1682 -109.2626 -100.0957 -7.7147 8.1685 -6.8428

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