GENERAL INFO

Title: 000001869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 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: -1001.58205237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1438 1.6235 3.6738 4.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6383 -121.7515 -124.0328 2.1323 15.5024 -0.3254

JOB |

Energies

Energy Value Units
SCF Done: -1001.58203561 Eh
Zero-point correction 0.271415 Eh
Thermal correction to Energy 0.288682 Eh
Thermal correction to Enthalpy 0.289626 Eh
Thermal correction to Gibbs Free Energy 0.225526 Eh
Sum of electronic and zero-point Energies -1001.310621 Eh
Sum of electronic and thermal Energies -1001.293354 Eh
Sum of electronic and thermal Enthalpies -1001.292409 Eh
Sum of electronic and thermal Free Energies -1001.356510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2865 -2.3171 -3.2722 4.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3305 -122.2309 -123.6263 -1.8489 -14.7619 -1.5701

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