GENERAL INFO

Title: 000017288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11823
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: -361.346340048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4481 0.2873 -1.7650 1.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8958 -43.9999 -43.2659 -1.8346 0.4145 -1.2126

JOB |

Energies

Energy Value Units
SCF Done: -361.346314148 Eh
Zero-point correction 0.111245 Eh
Thermal correction to Energy 0.118117 Eh
Thermal correction to Enthalpy 0.119061 Eh
Thermal correction to Gibbs Free Energy 0.079664 Eh
Sum of electronic and zero-point Energies -361.235069 Eh
Sum of electronic and thermal Energies -361.228197 Eh
Sum of electronic and thermal Enthalpies -361.227253 Eh
Sum of electronic and thermal Free Energies -361.266650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4741 -1.4654 -1.0132 1.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1224 -44.2320 -42.5932 -0.8392 2.1443 0.9917

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