GENERAL INFO

Title: 000041843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27153
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: -609.508114257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4310 -3.8003 2.8879 4.7925

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3908 -84.4562 -73.8713 -8.2845 1.7922 -0.3284

JOB |

Energies

Energy Value Units
SCF Done: -609.508145763 Eh
Zero-point correction 0.213011 Eh
Thermal correction to Energy 0.227219 Eh
Thermal correction to Enthalpy 0.228163 Eh
Thermal correction to Gibbs Free Energy 0.169120 Eh
Sum of electronic and zero-point Energies -609.295135 Eh
Sum of electronic and thermal Energies -609.280927 Eh
Sum of electronic and thermal Enthalpies -609.279983 Eh
Sum of electronic and thermal Free Energies -609.339026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 -3.4854 3.2886 4.7928

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1217 -85.3221 -74.4287 -6.7243 1.5624 1.7012

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