GENERAL INFO

Title: 000041014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 5 O 3
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: -889.511508266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7723 -4.5044 -1.9015 6.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9737 -97.8355 -110.5546 7.3963 4.0372 -3.4764

JOB |

Energies

Energy Value Units
SCF Done: -889.511504140 Eh
Zero-point correction 0.279732 Eh
Thermal correction to Energy 0.299590 Eh
Thermal correction to Enthalpy 0.300534 Eh
Thermal correction to Gibbs Free Energy 0.227535 Eh
Sum of electronic and zero-point Energies -889.231773 Eh
Sum of electronic and thermal Energies -889.211915 Eh
Sum of electronic and thermal Enthalpies -889.210970 Eh
Sum of electronic and thermal Free Energies -889.283969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8143 4.5768 -1.6250 6.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2432 -99.0057 -110.4451 8.0501 -4.6190 4.4215

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