GENERAL INFO

Title: 000195909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 3
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: -926.364216549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1056 7.4251 1.1490 9.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4656 -116.0478 -115.9251 26.0153 -9.9700 2.7671

JOB |

Energies

Energy Value Units
SCF Done: -926.364235506 Eh
Zero-point correction 0.265410 Eh
Thermal correction to Energy 0.283143 Eh
Thermal correction to Enthalpy 0.284087 Eh
Thermal correction to Gibbs Free Energy 0.218742 Eh
Sum of electronic and zero-point Energies -926.098826 Eh
Sum of electronic and thermal Energies -926.081093 Eh
Sum of electronic and thermal Enthalpies -926.080149 Eh
Sum of electronic and thermal Free Energies -926.145494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1355 7.3276 1.5446 9.6811

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9888 -116.4239 -115.0779 28.1703 -8.4726 0.5331

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