GENERAL INFO

Title: 000039836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 5 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: -849.259572529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5229 -1.6696 1.0317 3.1964

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0608 -88.9328 -95.4638 -14.8223 -5.5624 -3.0441

JOB |

Energies

Energy Value Units
SCF Done: -849.259516491 Eh
Zero-point correction 0.244229 Eh
Thermal correction to Energy 0.262798 Eh
Thermal correction to Enthalpy 0.263742 Eh
Thermal correction to Gibbs Free Energy 0.193129 Eh
Sum of electronic and zero-point Energies -849.015287 Eh
Sum of electronic and thermal Energies -848.996719 Eh
Sum of electronic and thermal Enthalpies -848.995775 Eh
Sum of electronic and thermal Free Energies -849.066388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6643 -1.5374 -0.8705 3.1969

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0504 -86.9341 -96.0745 12.4125 -7.2560 2.4322

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