GENERAL INFO

Title: 000092191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60185
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: -609.582623315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0693 1.6930 -1.4251 2.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4549 -68.6238 -74.6476 4.9829 -16.2361 -0.2592

JOB |

Energies

Energy Value Units
SCF Done: -609.582586761 Eh
Zero-point correction 0.214756 Eh
Thermal correction to Energy 0.228921 Eh
Thermal correction to Enthalpy 0.229865 Eh
Thermal correction to Gibbs Free Energy 0.171469 Eh
Sum of electronic and zero-point Energies -609.367830 Eh
Sum of electronic and thermal Energies -609.353666 Eh
Sum of electronic and thermal Enthalpies -609.352721 Eh
Sum of electronic and thermal Free Energies -609.411118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0632 1.8554 1.2065 2.2141

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7214 -67.9382 -75.8099 -7.1365 -15.3014 -0.2760

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