GENERAL INFO

Title: 000291103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O4
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: -683.486440546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0359 -1.1607 -2.1147 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7515 -76.8626 -74.1157 5.6762 -6.0934 -3.7038

JOB |

Energies

Energy Value Units
SCF Done: -683.486423673 Eh
Zero-point correction 0.195225 Eh
Thermal correction to Energy 0.209988 Eh
Thermal correction to Enthalpy 0.210932 Eh
Thermal correction to Gibbs Free Energy 0.151876 Eh
Sum of electronic and zero-point Energies -683.291199 Eh
Sum of electronic and thermal Energies -683.276435 Eh
Sum of electronic and thermal Enthalpies -683.275491 Eh
Sum of electronic and thermal Free Energies -683.334547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4348 -0.1596 -1.5548 4.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0080 -73.5639 -79.0327 9.4891 3.1174 -2.3651

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