GENERAL INFO

Title: 000087308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 4
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: -893.447812196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8082 -4.1661 -1.9583 6.6566

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1706 -116.1396 -105.0309 13.5027 5.7803 10.6490

JOB |

Energies

Energy Value Units
SCF Done: -893.447738128 Eh
Zero-point correction 0.279807 Eh
Thermal correction to Energy 0.298869 Eh
Thermal correction to Enthalpy 0.299813 Eh
Thermal correction to Gibbs Free Energy 0.230510 Eh
Sum of electronic and zero-point Energies -893.167931 Eh
Sum of electronic and thermal Energies -893.148870 Eh
Sum of electronic and thermal Enthalpies -893.147925 Eh
Sum of electronic and thermal Free Energies -893.217228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4604 4.7245 -1.4490 6.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6847 -115.1947 -108.5467 14.4782 -4.4907 -11.1281

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