GENERAL INFO

Title: 000150281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -644.188764927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3608 -5.5465 -2.5445 6.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4044 -72.3135 -79.4387 -2.6585 2.7100 5.2217

JOB |

Energies

Energy Value Units
SCF Done: -644.188736839 Eh
Zero-point correction 0.163793 Eh
Thermal correction to Energy 0.177915 Eh
Thermal correction to Enthalpy 0.178859 Eh
Thermal correction to Gibbs Free Energy 0.119164 Eh
Sum of electronic and zero-point Energies -644.024944 Eh
Sum of electronic and thermal Energies -644.010822 Eh
Sum of electronic and thermal Enthalpies -644.009878 Eh
Sum of electronic and thermal Free Energies -644.069573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0227 -3.7433 -4.5807 6.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3824 -78.9009 -74.7298 -1.9330 0.7762 5.4351

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