GENERAL INFO

Title: 000146461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78668
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: -589.664483103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4867 0.6080 -0.5700 0.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6211 -86.1085 -72.0170 4.3555 -5.2915 -3.7708

JOB |

Energies

Energy Value Units
SCF Done: -589.664499704 Eh
Zero-point correction 0.226020 Eh
Thermal correction to Energy 0.240280 Eh
Thermal correction to Enthalpy 0.241224 Eh
Thermal correction to Gibbs Free Energy 0.182973 Eh
Sum of electronic and zero-point Energies -589.438480 Eh
Sum of electronic and thermal Energies -589.424220 Eh
Sum of electronic and thermal Enthalpies -589.423275 Eh
Sum of electronic and thermal Free Energies -589.481527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4883 -0.5764 -0.6007 0.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4971 -86.5013 -71.6769 4.0436 5.5817 2.9950

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