GENERAL INFO

Title: 000201038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -814.734847501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1530 -2.4536 1.5863 5.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1715 -110.9585 -91.9188 12.8962 1.9642 0.0431

JOB |

Energies

Energy Value Units
SCF Done: -814.734845284 Eh
Zero-point correction 0.223549 Eh
Thermal correction to Energy 0.239644 Eh
Thermal correction to Enthalpy 0.240588 Eh
Thermal correction to Gibbs Free Energy 0.177770 Eh
Sum of electronic and zero-point Energies -814.511297 Eh
Sum of electronic and thermal Energies -814.495201 Eh
Sum of electronic and thermal Enthalpies -814.494257 Eh
Sum of electronic and thermal Free Energies -814.557076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2131 -2.3825 1.4956 5.9236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8793 -111.7274 -91.9574 12.3598 2.8025 -0.9708

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