GENERAL INFO

Title: 000200752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119963
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: -683.485940081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7070 0.6415 4.8108 5.5573

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2116 -66.4552 -75.5858 2.9686 2.7542 6.2267

JOB |

Energies

Energy Value Units
SCF Done: -683.485936563 Eh
Zero-point correction 0.197802 Eh
Thermal correction to Energy 0.211039 Eh
Thermal correction to Enthalpy 0.211984 Eh
Thermal correction to Gibbs Free Energy 0.158492 Eh
Sum of electronic and zero-point Energies -683.288134 Eh
Sum of electronic and thermal Energies -683.274897 Eh
Sum of electronic and thermal Enthalpies -683.273953 Eh
Sum of electronic and thermal Free Energies -683.327444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5065 -1.6004 -4.6947 5.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6368 -64.2795 -77.3905 -0.7351 -0.6151 4.8356

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