GENERAL INFO

Title: 000235258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O4
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: -854.233153887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4500 -1.6513 0.0063 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5032 -103.7919 -100.1630 -4.1999 0.0093 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -854.233153277 Eh
Zero-point correction 0.254924 Eh
Thermal correction to Energy 0.272429 Eh
Thermal correction to Enthalpy 0.273373 Eh
Thermal correction to Gibbs Free Energy 0.207192 Eh
Sum of electronic and zero-point Energies -853.978229 Eh
Sum of electronic and thermal Energies -853.960724 Eh
Sum of electronic and thermal Enthalpies -853.959780 Eh
Sum of electronic and thermal Free Energies -854.025961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4468 -1.6579 -0.0006 3.8248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9585 -103.8775 -100.1628 -4.6348 -0.0105 -0.0011

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