GENERAL INFO

Title: 000135705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -643.722715614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1927 1.4106 1.7388 3.8995

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0669 -75.5041 -81.2939 -7.6111 -1.3565 0.5172

JOB |

Energies

Energy Value Units
SCF Done: -643.722721615 Eh
Zero-point correction 0.216937 Eh
Thermal correction to Energy 0.232631 Eh
Thermal correction to Enthalpy 0.233575 Eh
Thermal correction to Gibbs Free Energy 0.172191 Eh
Sum of electronic and zero-point Energies -643.505784 Eh
Sum of electronic and thermal Energies -643.490091 Eh
Sum of electronic and thermal Enthalpies -643.489147 Eh
Sum of electronic and thermal Free Energies -643.550531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1655 2.0432 -1.0074 3.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9239 -76.9623 -81.0608 8.1427 0.5356 -0.3681

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