GENERAL INFO

Title: 000107817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 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: -1044.90319143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4398 -0.2964 -2.2435 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1818 -116.5248 -123.5862 -4.5872 -14.5318 -7.2863

JOB |

Energies

Energy Value Units
SCF Done: -1044.90320742 Eh
Zero-point correction 0.309991 Eh
Thermal correction to Energy 0.332524 Eh
Thermal correction to Enthalpy 0.333468 Eh
Thermal correction to Gibbs Free Energy 0.254410 Eh
Sum of electronic and zero-point Energies -1044.593216 Eh
Sum of electronic and thermal Energies -1044.570683 Eh
Sum of electronic and thermal Enthalpies -1044.569739 Eh
Sum of electronic and thermal Free Energies -1044.648798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3097 -0.1288 -2.3921 3.3277

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9242 -114.1550 -127.4330 -1.4956 15.0359 5.5264

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