GENERAL INFO

Title: 000004360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4983
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: -609.571326171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2106 0.4026 3.2771 3.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4445 -60.2667 -75.5240 5.7518 -11.9369 -5.6795

JOB |

Energies

Energy Value Units
SCF Done: -609.571295599 Eh
Zero-point correction 0.214813 Eh
Thermal correction to Energy 0.229116 Eh
Thermal correction to Enthalpy 0.230061 Eh
Thermal correction to Gibbs Free Energy 0.169782 Eh
Sum of electronic and zero-point Energies -609.356483 Eh
Sum of electronic and thermal Energies -609.342179 Eh
Sum of electronic and thermal Enthalpies -609.341235 Eh
Sum of electronic and thermal Free Energies -609.401514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2596 -0.1591 -3.2796 3.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9235 -59.5100 -76.4313 -6.4773 11.3159 -4.6992

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