GENERAL INFO

Title: 000157822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 5 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: -1077.88680705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3433 0.4719 -1.7347 2.2442

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6062 -121.2381 -143.5987 -17.7422 0.5253 8.3463

JOB |

Energies

Energy Value Units
SCF Done: -1077.88687122 Eh
Zero-point correction 0.297614 Eh
Thermal correction to Energy 0.317914 Eh
Thermal correction to Enthalpy 0.318858 Eh
Thermal correction to Gibbs Free Energy 0.246297 Eh
Sum of electronic and zero-point Energies -1077.589257 Eh
Sum of electronic and thermal Energies -1077.568957 Eh
Sum of electronic and thermal Enthalpies -1077.568013 Eh
Sum of electronic and thermal Free Energies -1077.640574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2849 -0.6382 -1.7263 2.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2601 -123.7561 -142.5828 -15.6532 2.5603 -10.2088

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