GENERAL INFO

Title: 000096797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -683.521843339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7315 -3.4733 -4.1173 5.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8480 -71.8054 -77.1516 0.4236 -0.3894 -4.3582

JOB |

Energies

Energy Value Units
SCF Done: -683.521846779 Eh
Zero-point correction 0.198145 Eh
Thermal correction to Energy 0.211580 Eh
Thermal correction to Enthalpy 0.212525 Eh
Thermal correction to Gibbs Free Energy 0.156749 Eh
Sum of electronic and zero-point Energies -683.323702 Eh
Sum of electronic and thermal Energies -683.310266 Eh
Sum of electronic and thermal Enthalpies -683.309322 Eh
Sum of electronic and thermal Free Energies -683.365098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 3.3441 4.2843 5.4362

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7065 -71.9408 -77.5601 -1.4559 0.0706 -4.4189

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