GENERAL INFO

Title: 000189898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1039.61568865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3104 -0.0197 2.3170 3.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3854 -122.4966 -125.2141 -2.8795 16.5780 -11.8186

JOB |

Energies

Energy Value Units
SCF Done: -1039.61563453 Eh
Zero-point correction 0.275983 Eh
Thermal correction to Energy 0.295453 Eh
Thermal correction to Enthalpy 0.296397 Eh
Thermal correction to Gibbs Free Energy 0.226169 Eh
Sum of electronic and zero-point Energies -1039.339651 Eh
Sum of electronic and thermal Energies -1039.320182 Eh
Sum of electronic and thermal Enthalpies -1039.319237 Eh
Sum of electronic and thermal Free Energies -1039.389466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2505 -0.8371 -2.2224 3.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0307 -114.8416 -134.0643 8.6567 13.7725 7.6819

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