GENERAL INFO

Title: 000092973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 2
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: -362.567207387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3688 -1.6212 1.6588 2.3486

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5983 -42.9173 -46.4730 -2.1896 1.1066 3.4698

JOB |

Energies

Energy Value Units
SCF Done: -362.567185164 Eh
Zero-point correction 0.131657 Eh
Thermal correction to Energy 0.140206 Eh
Thermal correction to Enthalpy 0.141150 Eh
Thermal correction to Gibbs Free Energy 0.098544 Eh
Sum of electronic and zero-point Energies -362.435528 Eh
Sum of electronic and thermal Energies -362.426979 Eh
Sum of electronic and thermal Enthalpies -362.426035 Eh
Sum of electronic and thermal Free Energies -362.468641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1231 1.7259 1.5880 2.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5094 -42.1933 -46.4248 -3.4588 -1.3037 -3.5590

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