GENERAL INFO

Title: 000001196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -399.418818013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3150 1.6651 -0.0300 2.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2482 -46.5865 -53.3937 0.5784 1.0899 -2.4116

JOB |

Energies

Energy Value Units
SCF Done: -399.418816200 Eh
Zero-point correction 0.116555 Eh
Thermal correction to Energy 0.123170 Eh
Thermal correction to Enthalpy 0.124114 Eh
Thermal correction to Gibbs Free Energy 0.084902 Eh
Sum of electronic and zero-point Energies -399.302262 Eh
Sum of electronic and thermal Energies -399.295646 Eh
Sum of electronic and thermal Enthalpies -399.294702 Eh
Sum of electronic and thermal Free Energies -399.333915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3456 -1.1345 1.1856 2.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2437 -52.8175 -47.6512 -1.1051 -0.7566 -3.0261

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