GENERAL INFO

Title: 000000286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -359.154651824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 1.4396 -0.0093 1.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6017 -42.5816 -32.5567 -4.3923 0.0605 0.0854

JOB |

Energies

Energy Value Units
SCF Done: -359.154650050 Eh
Zero-point correction 0.079431 Eh
Thermal correction to Energy 0.086609 Eh
Thermal correction to Enthalpy 0.087553 Eh
Thermal correction to Gibbs Free Energy 0.047160 Eh
Sum of electronic and zero-point Energies -359.075219 Eh
Sum of electronic and thermal Energies -359.068041 Eh
Sum of electronic and thermal Enthalpies -359.067097 Eh
Sum of electronic and thermal Free Energies -359.107490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9117 -1.4693 0.0039 1.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.4261 -42.8758 -32.5562 3.7952 -0.0440 0.0479

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