GENERAL INFO

Title: 000111257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 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: -645.472184333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4006 -0.9643 1.1192 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2830 -66.1723 -74.3498 -10.6386 8.7982 -4.7434

JOB |

Energies

Energy Value Units
SCF Done: -645.472162751 Eh
Zero-point correction 0.189877 Eh
Thermal correction to Energy 0.204056 Eh
Thermal correction to Enthalpy 0.205000 Eh
Thermal correction to Gibbs Free Energy 0.148042 Eh
Sum of electronic and zero-point Energies -645.282286 Eh
Sum of electronic and thermal Energies -645.268107 Eh
Sum of electronic and thermal Enthalpies -645.267163 Eh
Sum of electronic and thermal Free Energies -645.324121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1590 0.5823 1.4065 1.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8257 -74.2707 -72.1285 -6.7092 -13.1661 2.1204

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