GENERAL INFO

Title: 000126518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 7 O 3
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: -998.978849382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7171 -0.4486 -1.7447 4.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0630 -104.9769 -114.3252 -20.3692 5.7697 -6.7072

JOB |

Energies

Energy Value Units
SCF Done: -998.978903863 Eh
Zero-point correction 0.296385 Eh
Thermal correction to Energy 0.315416 Eh
Thermal correction to Enthalpy 0.316360 Eh
Thermal correction to Gibbs Free Energy 0.250083 Eh
Sum of electronic and zero-point Energies -998.682519 Eh
Sum of electronic and thermal Energies -998.663488 Eh
Sum of electronic and thermal Enthalpies -998.662544 Eh
Sum of electronic and thermal Free Energies -998.728821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5610 1.3346 -1.6139 4.1312

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1814 -114.5534 -115.4281 -16.7122 -5.1327 3.9130

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