GENERAL INFO

Title: 000170136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 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: -738.784012331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7814 3.6327 4.7560 6.5994

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9689 -82.1372 -83.2777 -6.3627 4.3659 -1.2028

JOB |

Energies

Energy Value Units
SCF Done: -738.784050558 Eh
Zero-point correction 0.211011 Eh
Thermal correction to Energy 0.227473 Eh
Thermal correction to Enthalpy 0.228417 Eh
Thermal correction to Gibbs Free Energy 0.164229 Eh
Sum of electronic and zero-point Energies -738.573040 Eh
Sum of electronic and thermal Energies -738.556578 Eh
Sum of electronic and thermal Enthalpies -738.555634 Eh
Sum of electronic and thermal Free Energies -738.619821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5652 4.2147 -4.8306 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3142 -85.9248 -84.4383 2.2413 3.6965 0.1929

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