GENERAL INFO

Title: 000037045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -774.061839802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3948 -2.9400 -0.5954 3.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0228 -110.3333 -87.9685 -14.2055 -4.1154 -2.0193

JOB |

Energies

Energy Value Units
SCF Done: -774.061833456 Eh
Zero-point correction 0.238568 Eh
Thermal correction to Energy 0.255439 Eh
Thermal correction to Enthalpy 0.256383 Eh
Thermal correction to Gibbs Free Energy 0.190782 Eh
Sum of electronic and zero-point Energies -773.823265 Eh
Sum of electronic and thermal Energies -773.806395 Eh
Sum of electronic and thermal Enthalpies -773.805451 Eh
Sum of electronic and thermal Free Energies -773.871052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3310 2.9984 -0.4275 3.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5808 -110.9292 -87.9211 -14.1961 3.2309 0.9026

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