GENERAL INFO

Title: 000169671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102739
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: -532.199598303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6902 1.3725 0.8750 1.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9730 -58.6680 -61.4840 3.1682 -1.3082 3.3772

JOB |

Energies

Energy Value Units
SCF Done: -532.199591177 Eh
Zero-point correction 0.180540 Eh
Thermal correction to Energy 0.192835 Eh
Thermal correction to Enthalpy 0.193779 Eh
Thermal correction to Gibbs Free Energy 0.140480 Eh
Sum of electronic and zero-point Energies -532.019051 Eh
Sum of electronic and thermal Energies -532.006756 Eh
Sum of electronic and thermal Enthalpies -532.005812 Eh
Sum of electronic and thermal Free Energies -532.059111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7647 -1.4330 -0.6984 1.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0310 -57.7605 -62.2554 -2.8355 1.7600 2.9752

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