GENERAL INFO

Title: 000151884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -645.350583896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8578 2.0923 2.8558 6.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1116 -75.1103 -74.4917 0.0227 4.9618 -1.1647

JOB |

Energies

Energy Value Units
SCF Done: -645.350607708 Eh
Zero-point correction 0.186716 Eh
Thermal correction to Energy 0.200669 Eh
Thermal correction to Enthalpy 0.201613 Eh
Thermal correction to Gibbs Free Energy 0.143749 Eh
Sum of electronic and zero-point Energies -645.163891 Eh
Sum of electronic and thermal Energies -645.149939 Eh
Sum of electronic and thermal Enthalpies -645.148995 Eh
Sum of electronic and thermal Free Energies -645.206859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6225 0.7991 3.7587 6.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9700 -74.2580 -74.8279 -1.7852 4.0104 -1.7089

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