GENERAL INFO

Title: 000208835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 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: -964.731943440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6487 -10.0890 -3.0468 10.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9690 -107.3683 -120.5543 -26.1493 -4.2457 -0.5962

JOB |

Energies

Energy Value Units
SCF Done: -964.731925946 Eh
Zero-point correction 0.287679 Eh
Thermal correction to Energy 0.306960 Eh
Thermal correction to Enthalpy 0.307904 Eh
Thermal correction to Gibbs Free Energy 0.240416 Eh
Sum of electronic and zero-point Energies -964.444247 Eh
Sum of electronic and thermal Energies -964.424966 Eh
Sum of electronic and thermal Enthalpies -964.424022 Eh
Sum of electronic and thermal Free Energies -964.491510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 -10.1562 2.5217 10.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5739 -109.7498 -120.4546 27.9872 -3.2989 1.5799

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