GENERAL INFO

Title: 000152302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 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: -774.576088238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0921 0.3820 -0.0560 1.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1511 -100.6336 -84.6735 4.3386 0.1044 -5.1705

JOB |

Energies

Energy Value Units
SCF Done: -774.576077280 Eh
Zero-point correction 0.185555 Eh
Thermal correction to Energy 0.200904 Eh
Thermal correction to Enthalpy 0.201848 Eh
Thermal correction to Gibbs Free Energy 0.142122 Eh
Sum of electronic and zero-point Energies -774.390522 Eh
Sum of electronic and thermal Energies -774.375173 Eh
Sum of electronic and thermal Enthalpies -774.374229 Eh
Sum of electronic and thermal Free Energies -774.433955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 -0.5958 -0.1314 1.1584

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3949 -99.1751 -83.8406 6.5593 -0.6738 3.6666

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