GENERAL INFO

Title: 000175873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3 O 7
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: -1042.63733595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1520 1.7963 1.0522 2.3793

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7473 -116.4070 -113.3407 8.9920 -4.1519 17.9600

JOB |

Energies

Energy Value Units
SCF Done: -1042.63729369 Eh
Zero-point correction 0.277799 Eh
Thermal correction to Energy 0.299770 Eh
Thermal correction to Enthalpy 0.300714 Eh
Thermal correction to Gibbs Free Energy 0.224822 Eh
Sum of electronic and zero-point Energies -1042.359495 Eh
Sum of electronic and thermal Energies -1042.337524 Eh
Sum of electronic and thermal Enthalpies -1042.336579 Eh
Sum of electronic and thermal Free Energies -1042.412472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3634 -1.9318 -0.2606 2.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4734 -105.5180 -124.9907 -7.3185 6.9643 14.6346

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