GENERAL INFO

Title: 000164441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -849.259715888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8660 -1.4289 0.4053 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4242 -91.5310 -97.1309 -14.2261 1.0948 -5.0003

JOB |

Energies

Energy Value Units
SCF Done: -849.259744991 Eh
Zero-point correction 0.244420 Eh
Thermal correction to Energy 0.262957 Eh
Thermal correction to Enthalpy 0.263901 Eh
Thermal correction to Gibbs Free Energy 0.193802 Eh
Sum of electronic and zero-point Energies -849.015325 Eh
Sum of electronic and thermal Energies -848.996788 Eh
Sum of electronic and thermal Enthalpies -848.995844 Eh
Sum of electronic and thermal Free Energies -849.065943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9968 -0.9194 0.7690 3.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5991 -90.5121 -95.3276 -11.4443 3.8395 -5.6620

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