GENERAL INFO

Title: 000020465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -400.606107120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4694 -4.1054 -2.8647 5.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6069 -49.4899 -47.1174 -4.0188 -7.3574 3.0855

JOB |

Energies

Energy Value Units
SCF Done: -400.606067376 Eh
Zero-point correction 0.136896 Eh
Thermal correction to Energy 0.145982 Eh
Thermal correction to Enthalpy 0.146926 Eh
Thermal correction to Gibbs Free Energy 0.103270 Eh
Sum of electronic and zero-point Energies -400.469172 Eh
Sum of electronic and thermal Energies -400.460086 Eh
Sum of electronic and thermal Enthalpies -400.459141 Eh
Sum of electronic and thermal Free Energies -400.502797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1394 -3.7104 -3.3905 5.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2722 -46.5410 -52.3864 8.0618 1.2294 0.6687

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