GENERAL INFO

Title: 000165041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 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: -772.112531258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7965 4.9553 3.0137 6.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5797 -77.2139 -80.2750 13.3039 2.5457 5.0363

JOB |

Energies

Energy Value Units
SCF Done: -772.112525600 Eh
Zero-point correction 0.143893 Eh
Thermal correction to Energy 0.156870 Eh
Thermal correction to Enthalpy 0.157814 Eh
Thermal correction to Gibbs Free Energy 0.102858 Eh
Sum of electronic and zero-point Energies -771.968632 Eh
Sum of electronic and thermal Energies -771.955656 Eh
Sum of electronic and thermal Enthalpies -771.954712 Eh
Sum of electronic and thermal Free Energies -772.009668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1347 -4.7478 2.9006 6.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0106 -79.3728 -80.4679 14.5971 -2.4121 -4.7237

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