GENERAL INFO

Title: 000000909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1254
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: -644.275608824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9688 0.5156 -0.1555 3.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4644 -57.7958 -73.3745 -10.9149 -9.8950 -4.8256

JOB |

Energies

Energy Value Units
SCF Done: -644.275628998 Eh
Zero-point correction 0.167372 Eh
Thermal correction to Energy 0.180781 Eh
Thermal correction to Enthalpy 0.181725 Eh
Thermal correction to Gibbs Free Energy 0.124428 Eh
Sum of electronic and zero-point Energies -644.108257 Eh
Sum of electronic and thermal Energies -644.094848 Eh
Sum of electronic and thermal Enthalpies -644.093904 Eh
Sum of electronic and thermal Free Energies -644.151201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9911 -0.3125 -0.2403 3.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0759 -58.8078 -74.6411 -10.0417 9.4938 4.9912

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