GENERAL INFO

Title: 000058751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 5 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -700.526230784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0439 4.2908 1.2791 8.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8589 -71.7391 -78.2079 16.3367 1.5903 1.5144

JOB |

Energies

Energy Value Units
SCF Done: -700.526228078 Eh
Zero-point correction 0.272708 Eh
Thermal correction to Energy 0.289175 Eh
Thermal correction to Enthalpy 0.290119 Eh
Thermal correction to Gibbs Free Energy 0.227273 Eh
Sum of electronic and zero-point Energies -700.253520 Eh
Sum of electronic and thermal Energies -700.237053 Eh
Sum of electronic and thermal Enthalpies -700.236109 Eh
Sum of electronic and thermal Free Energies -700.298955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0816 4.4171 1.3340 6.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4528 -73.0398 -78.0089 16.3172 3.3385 1.8927

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