GENERAL INFO

Title: 000106685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86423
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: -645.453664990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7975 0.0230 0.1085 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8093 -62.9093 -76.5222 -6.9313 6.4630 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -645.453664935 Eh
Zero-point correction 0.189808 Eh
Thermal correction to Energy 0.204517 Eh
Thermal correction to Enthalpy 0.205461 Eh
Thermal correction to Gibbs Free Energy 0.146721 Eh
Sum of electronic and zero-point Energies -645.263857 Eh
Sum of electronic and thermal Energies -645.249148 Eh
Sum of electronic and thermal Enthalpies -645.248204 Eh
Sum of electronic and thermal Free Energies -645.306944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7995 0.0040 -0.0340 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7661 -64.0167 -75.6584 8.4066 -4.0669 3.9184

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