GENERAL INFO

Title: 000084910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -532.255561974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1276 0.0006 3.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2230 -57.4517 -57.5090 0.0043 10.9514 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -532.255555527 Eh
Zero-point correction 0.181712 Eh
Thermal correction to Energy 0.194117 Eh
Thermal correction to Enthalpy 0.195061 Eh
Thermal correction to Gibbs Free Energy 0.141451 Eh
Sum of electronic and zero-point Energies -532.073844 Eh
Sum of electronic and thermal Energies -532.061439 Eh
Sum of electronic and thermal Enthalpies -532.060495 Eh
Sum of electronic and thermal Free Energies -532.114104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -3.1275 0.0128 3.1275

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6692 -57.7430 -57.0626 0.0434 10.4044 0.0032

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