GENERAL INFO

Title: 000012638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10744
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: -361.323635128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0339 0.4761 -2.4535 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.1667 -43.8421 -44.4955 -1.1842 1.6614 2.7297

JOB |

Energies

Energy Value Units
SCF Done: -361.323629909 Eh
Zero-point correction 0.109423 Eh
Thermal correction to Energy 0.117077 Eh
Thermal correction to Enthalpy 0.118022 Eh
Thermal correction to Gibbs Free Energy 0.077202 Eh
Sum of electronic and zero-point Energies -361.214207 Eh
Sum of electronic and thermal Energies -361.206553 Eh
Sum of electronic and thermal Enthalpies -361.205608 Eh
Sum of electronic and thermal Free Energies -361.246427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 -2.1700 1.2557 2.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0739 -46.2259 -41.1761 1.9281 0.4270 -0.4537

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