GENERAL INFO

Title: 000125402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76809
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: -609.432307489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5116 -0.5674 -1.1379 4.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0587 -73.0577 -72.5840 -0.2417 3.0428 -2.1063

JOB |

Energies

Energy Value Units
SCF Done: -609.432325202 Eh
Zero-point correction 0.216298 Eh
Thermal correction to Energy 0.228597 Eh
Thermal correction to Enthalpy 0.229541 Eh
Thermal correction to Gibbs Free Energy 0.176108 Eh
Sum of electronic and zero-point Energies -609.216027 Eh
Sum of electronic and thermal Energies -609.203728 Eh
Sum of electronic and thermal Enthalpies -609.202784 Eh
Sum of electronic and thermal Free Energies -609.256217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5173 0.4805 1.1555 4.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1358 -73.0684 -72.5900 -0.1766 -2.7842 -2.1547

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