GENERAL INFO

Title: 000192794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114449
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: -362.565825950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0714 0.8962 1.4041 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2578 -47.3844 -42.1571 2.7178 -3.3251 0.0656

JOB |

Energies

Energy Value Units
SCF Done: -362.565846130 Eh
Zero-point correction 0.132173 Eh
Thermal correction to Energy 0.141153 Eh
Thermal correction to Enthalpy 0.142097 Eh
Thermal correction to Gibbs Free Energy 0.097754 Eh
Sum of electronic and zero-point Energies -362.433674 Eh
Sum of electronic and thermal Energies -362.424693 Eh
Sum of electronic and thermal Enthalpies -362.423749 Eh
Sum of electronic and thermal Free Energies -362.468092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0980 -1.1940 1.1596 1.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1155 -47.0783 -42.5856 1.9104 3.5970 -1.2666

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