GENERAL INFO

Title: 000047699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -891.029829245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5140 0.8876 -0.9463 2.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4580 -90.7186 -109.4430 -21.6448 -0.8764 2.2029

JOB |

Energies

Energy Value Units
SCF Done: -891.029846879 Eh
Zero-point correction 0.236252 Eh
Thermal correction to Energy 0.254011 Eh
Thermal correction to Enthalpy 0.254955 Eh
Thermal correction to Gibbs Free Energy 0.188299 Eh
Sum of electronic and zero-point Energies -890.793595 Eh
Sum of electronic and thermal Energies -890.775836 Eh
Sum of electronic and thermal Enthalpies -890.774892 Eh
Sum of electronic and thermal Free Energies -890.841548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4544 -0.8625 1.1109 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1173 -91.8481 -109.8943 22.7163 -2.1494 0.7247

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