GENERAL INFO

Title: 000081176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2
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: -589.711444331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7346 -1.2752 -1.9969 5.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3944 -69.9176 -74.9680 -1.5238 1.2311 -6.7923

JOB |

Energies

Energy Value Units
SCF Done: -589.711439372 Eh
Zero-point correction 0.225668 Eh
Thermal correction to Energy 0.240047 Eh
Thermal correction to Enthalpy 0.240991 Eh
Thermal correction to Gibbs Free Energy 0.181531 Eh
Sum of electronic and zero-point Energies -589.485771 Eh
Sum of electronic and thermal Energies -589.471392 Eh
Sum of electronic and thermal Enthalpies -589.470448 Eh
Sum of electronic and thermal Free Energies -589.529908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7334 1.1965 2.0475 5.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6661 -69.2444 -75.7448 1.5514 -0.9742 -6.5030

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