GENERAL INFO

Title: 000146198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78810
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: -362.536583704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1475 -1.9789 -1.8973 2.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6447 -49.5188 -41.7336 -4.4730 0.7318 4.0665

JOB |

Energies

Energy Value Units
SCF Done: -362.536591499 Eh
Zero-point correction 0.133334 Eh
Thermal correction to Energy 0.140992 Eh
Thermal correction to Enthalpy 0.141936 Eh
Thermal correction to Gibbs Free Energy 0.101075 Eh
Sum of electronic and zero-point Energies -362.403258 Eh
Sum of electronic and thermal Energies -362.395600 Eh
Sum of electronic and thermal Enthalpies -362.394656 Eh
Sum of electronic and thermal Free Energies -362.435516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4702 1.7115 -2.0942 2.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6273 -50.6307 -40.8002 3.3526 2.5222 -3.1540

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