GENERAL INFO

Title: 000152807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98523
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: -361.387084084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5000 -0.6339 2.0588 4.1098

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9827 -32.5271 -41.3445 5.4636 1.3368 1.0743

JOB |

Energies

Energy Value Units
SCF Done: -361.387081589 Eh
Zero-point correction 0.112176 Eh
Thermal correction to Energy 0.118797 Eh
Thermal correction to Enthalpy 0.119741 Eh
Thermal correction to Gibbs Free Energy 0.081548 Eh
Sum of electronic and zero-point Energies -361.274905 Eh
Sum of electronic and thermal Energies -361.268285 Eh
Sum of electronic and thermal Enthalpies -361.267340 Eh
Sum of electronic and thermal Free Energies -361.305534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4608 0.7461 2.0874 4.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8237 -33.0502 -41.4493 6.4959 -1.0190 -0.8286

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