GENERAL INFO

Title: 000104753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 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: -1149.21200081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0325 -6.1666 -2.6387 6.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9667 -108.6525 -137.2477 0.5375 -7.0410 11.5156

JOB |

Energies

Energy Value Units
SCF Done: -1149.21199163 Eh
Zero-point correction 0.300593 Eh
Thermal correction to Energy 0.321547 Eh
Thermal correction to Enthalpy 0.322491 Eh
Thermal correction to Gibbs Free Energy 0.251742 Eh
Sum of electronic and zero-point Energies -1148.911398 Eh
Sum of electronic and thermal Energies -1148.890445 Eh
Sum of electronic and thermal Enthalpies -1148.889500 Eh
Sum of electronic and thermal Free Energies -1148.960250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 -6.1431 -2.7127 6.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7149 -108.6464 -137.2983 0.2658 -6.4991 11.8751

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