GENERAL INFO

Title: 000092682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 4
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: -816.000571949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9949 -1.1551 0.0008 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3648 -79.8881 -92.9154 -9.3144 -0.0138 0.0218

JOB |

Energies

Energy Value Units
SCF Done: -816.000582804 Eh
Zero-point correction 0.241557 Eh
Thermal correction to Energy 0.259723 Eh
Thermal correction to Enthalpy 0.260668 Eh
Thermal correction to Gibbs Free Energy 0.194344 Eh
Sum of electronic and zero-point Energies -815.759025 Eh
Sum of electronic and thermal Energies -815.740859 Eh
Sum of electronic and thermal Enthalpies -815.739915 Eh
Sum of electronic and thermal Free Energies -815.806239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0334 -0.9739 0.0009 5.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1768 -79.2326 -92.9158 -8.8372 -0.0016 0.0006

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