GENERAL INFO

Title: 000095675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -665.860414295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5961 0.8718 1.0771 6.7401

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6933 -93.8181 -85.3568 8.4027 -2.5810 0.5626

JOB |

Energies

Energy Value Units
SCF Done: -665.860405125 Eh
Zero-point correction 0.239687 Eh
Thermal correction to Energy 0.254807 Eh
Thermal correction to Enthalpy 0.255751 Eh
Thermal correction to Gibbs Free Energy 0.196846 Eh
Sum of electronic and zero-point Energies -665.620718 Eh
Sum of electronic and thermal Energies -665.605598 Eh
Sum of electronic and thermal Enthalpies -665.604654 Eh
Sum of electronic and thermal Free Energies -665.663559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6197 -0.8003 0.9851 6.7403

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5644 -93.6829 -85.4979 9.1306 2.2311 -0.6508

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