GENERAL INFO

Title: 000149504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -609.545537777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2217 1.1043 -2.7880 5.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8929 -72.1967 -74.8730 4.1774 3.9448 -4.8080

JOB |

Energies

Energy Value Units
SCF Done: -609.545499799 Eh
Zero-point correction 0.213969 Eh
Thermal correction to Energy 0.227015 Eh
Thermal correction to Enthalpy 0.227959 Eh
Thermal correction to Gibbs Free Energy 0.174338 Eh
Sum of electronic and zero-point Energies -609.331531 Eh
Sum of electronic and thermal Energies -609.318485 Eh
Sum of electronic and thermal Enthalpies -609.317541 Eh
Sum of electronic and thermal Free Energies -609.371162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8486 -3.2176 1.2843 5.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2291 -68.9369 -78.1867 -1.1263 -6.0354 0.4270

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