GENERAL INFO

Title: 000003479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 5
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: -720.518110427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3945 -3.7006 -0.4136 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1870 -82.0423 -74.8679 2.4883 9.9605 -4.0149

JOB |

Energies

Energy Value Units
SCF Done: -720.518068976 Eh
Zero-point correction 0.194957 Eh
Thermal correction to Energy 0.208606 Eh
Thermal correction to Enthalpy 0.209550 Eh
Thermal correction to Gibbs Free Energy 0.155598 Eh
Sum of electronic and zero-point Energies -720.323112 Eh
Sum of electronic and thermal Energies -720.309463 Eh
Sum of electronic and thermal Enthalpies -720.308519 Eh
Sum of electronic and thermal Free Energies -720.362471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3766 -3.1445 0.5234 3.9762

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9193 -80.5985 -74.7914 -1.3054 10.6701 1.2396

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