GENERAL INFO

Title: 000008880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8434
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: -362.579853607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1213 2.4222 -2.3128 3.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2543 -40.8864 -42.1737 -8.4331 1.2434 1.8594

JOB |

Energies

Energy Value Units
SCF Done: -362.579829893 Eh
Zero-point correction 0.132581 Eh
Thermal correction to Energy 0.141279 Eh
Thermal correction to Enthalpy 0.142223 Eh
Thermal correction to Gibbs Free Energy 0.098534 Eh
Sum of electronic and zero-point Energies -362.447249 Eh
Sum of electronic and thermal Energies -362.438551 Eh
Sum of electronic and thermal Enthalpies -362.437606 Eh
Sum of electronic and thermal Free Energies -362.481296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2340 -2.6950 1.9203 3.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8643 -43.1372 -41.3701 9.1902 0.4102 1.6285

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