GENERAL INFO

Title: 000117735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93319
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: -644.310537072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7044 2.3870 5.8909 7.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3336 -62.3497 -73.7153 0.9877 8.7332 -9.5019

JOB |

Energies

Energy Value Units
SCF Done: -644.310521401 Eh
Zero-point correction 0.168075 Eh
Thermal correction to Energy 0.181658 Eh
Thermal correction to Enthalpy 0.182602 Eh
Thermal correction to Gibbs Free Energy 0.125029 Eh
Sum of electronic and zero-point Energies -644.142446 Eh
Sum of electronic and thermal Energies -644.128864 Eh
Sum of electronic and thermal Enthalpies -644.127919 Eh
Sum of electronic and thermal Free Energies -644.185493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8028 1.0264 -6.2135 7.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8803 -60.8667 -74.7678 -1.1616 7.0661 9.8023

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