GENERAL INFO

Title: 000128887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 5
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: -929.254403049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1975 -1.2183 2.8395 3.7916

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5374 -114.3300 -108.1165 5.3977 -11.8250 5.9473

JOB |

Energies

Energy Value Units
SCF Done: -929.254357643 Eh
Zero-point correction 0.257907 Eh
Thermal correction to Energy 0.275599 Eh
Thermal correction to Enthalpy 0.276543 Eh
Thermal correction to Gibbs Free Energy 0.210026 Eh
Sum of electronic and zero-point Energies -928.996451 Eh
Sum of electronic and thermal Energies -928.978758 Eh
Sum of electronic and thermal Enthalpies -928.977814 Eh
Sum of electronic and thermal Free Energies -929.044331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9050 -1.9884 2.6061 3.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8933 -117.0394 -108.1370 7.3220 -7.2570 4.5843

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