GENERAL INFO

Title: 000124769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 5 O 6
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: -1076.89194991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8429 -0.2445 0.6977 3.9134

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5993 -96.7140 -122.6635 -4.8370 -8.8423 9.1190

JOB |

Energies

Energy Value Units
SCF Done: -1076.89189850 Eh
Zero-point correction 0.285595 Eh
Thermal correction to Energy 0.308287 Eh
Thermal correction to Enthalpy 0.309231 Eh
Thermal correction to Gibbs Free Energy 0.228504 Eh
Sum of electronic and zero-point Energies -1076.606303 Eh
Sum of electronic and thermal Energies -1076.583612 Eh
Sum of electronic and thermal Enthalpies -1076.582668 Eh
Sum of electronic and thermal Free Energies -1076.663394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 -0.0710 -0.4219 3.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5014 -93.4480 -126.6242 6.5859 6.4026 0.8251

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