GENERAL INFO

Title: 000155215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 1
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: -324.227302494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1546 3.6962 -1.7005 5.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8016 -41.2480 -43.1660 -1.7160 -5.0330 3.1728

JOB |

Energies

Energy Value Units
SCF Done: -324.227295450 Eh
Zero-point correction 0.109745 Eh
Thermal correction to Energy 0.117614 Eh
Thermal correction to Enthalpy 0.118558 Eh
Thermal correction to Gibbs Free Energy 0.076919 Eh
Sum of electronic and zero-point Energies -324.117550 Eh
Sum of electronic and thermal Energies -324.109681 Eh
Sum of electronic and thermal Enthalpies -324.108737 Eh
Sum of electronic and thermal Free Energies -324.150376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9660 3.2594 2.6616 5.1483

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4389 -40.3318 -44.0188 3.2205 -3.8784 -2.9939

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