GENERAL INFO

Title: 000171228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -928.163192343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3611 -1.8772 -0.3034 7.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3867 -107.0652 -105.3827 14.0142 -7.3413 -2.7694

JOB |

Energies

Energy Value Units
SCF Done: -928.163165093 Eh
Zero-point correction 0.237189 Eh
Thermal correction to Energy 0.254264 Eh
Thermal correction to Enthalpy 0.255208 Eh
Thermal correction to Gibbs Free Energy 0.191874 Eh
Sum of electronic and zero-point Energies -927.925976 Eh
Sum of electronic and thermal Energies -927.908902 Eh
Sum of electronic and thermal Enthalpies -927.907957 Eh
Sum of electronic and thermal Free Energies -927.971291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2932 2.1471 -0.0076 7.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1746 -106.3748 -104.6579 -13.3448 8.4280 -3.6036

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