GENERAL INFO

Title: 000148096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80451
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 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: -1171.32619617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7968 -1.7699 1.0608 6.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5490 -151.4606 -141.5132 -8.7891 10.1218 22.3020

JOB |

Energies

Energy Value Units
SCF Done: -1171.32624809 Eh
Zero-point correction 0.319087 Eh
Thermal correction to Energy 0.343046 Eh
Thermal correction to Enthalpy 0.343990 Eh
Thermal correction to Gibbs Free Energy 0.260830 Eh
Sum of electronic and zero-point Energies -1171.007161 Eh
Sum of electronic and thermal Energies -1170.983202 Eh
Sum of electronic and thermal Enthalpies -1170.982258 Eh
Sum of electronic and thermal Free Energies -1171.065418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0284 -1.1913 -0.3108 6.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5075 -171.8636 -124.5584 10.8574 1.5489 -7.2342

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