GENERAL INFO

Title: 000002766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -361.361269645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2300 2.2455 -0.0071 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5552 -47.7172 -40.2664 -0.8350 -0.3899 -0.8451

JOB |

Energies

Energy Value Units
SCF Done: -361.361263930 Eh
Zero-point correction 0.109514 Eh
Thermal correction to Energy 0.117559 Eh
Thermal correction to Enthalpy 0.118504 Eh
Thermal correction to Gibbs Free Energy 0.076750 Eh
Sum of electronic and zero-point Energies -361.251750 Eh
Sum of electronic and thermal Energies -361.243705 Eh
Sum of electronic and thermal Enthalpies -361.242760 Eh
Sum of electronic and thermal Free Energies -361.284514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2540 -2.2043 0.2757 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.7955 -48.0180 -40.1853 0.4642 0.4464 0.1983

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