GENERAL INFO

Title: 000006503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 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: -438.885026007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7744 -0.8855 -1.2450 1.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9437 -37.4980 -45.9530 -0.2492 -0.8487 2.4490

JOB |

Energies

Energy Value Units
SCF Done: -438.885036408 Eh
Zero-point correction 0.160170 Eh
Thermal correction to Energy 0.169692 Eh
Thermal correction to Enthalpy 0.170636 Eh
Thermal correction to Gibbs Free Energy 0.126463 Eh
Sum of electronic and zero-point Energies -438.724867 Eh
Sum of electronic and thermal Energies -438.715345 Eh
Sum of electronic and thermal Enthalpies -438.714400 Eh
Sum of electronic and thermal Free Energies -438.758573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9898 0.6377 1.2441 1.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1118 -41.2217 -46.2111 10.2801 0.1417 2.0812

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