GENERAL INFO

Title: 000151213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94532
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: -361.375777326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 -0.1933 0.1142 0.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2870 -42.9282 -43.6941 -3.1108 -0.0653 1.7017

JOB |

Energies

Energy Value Units
SCF Done: -361.375797397 Eh
Zero-point correction 0.110025 Eh
Thermal correction to Energy 0.117638 Eh
Thermal correction to Enthalpy 0.118582 Eh
Thermal correction to Gibbs Free Energy 0.077729 Eh
Sum of electronic and zero-point Energies -361.265773 Eh
Sum of electronic and thermal Energies -361.258160 Eh
Sum of electronic and thermal Enthalpies -361.257216 Eh
Sum of electronic and thermal Free Energies -361.298069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7889 0.0975 -0.0127 0.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4013 -43.0938 -42.5144 -4.3082 0.4931 -1.4329

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