GENERAL INFO

Title: 000017726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11524
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: -361.274366177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3075 -1.4764 -0.1525 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4268 -41.5452 -41.3712 -1.3477 -0.1196 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -361.274376603 Eh
Zero-point correction 0.108472 Eh
Thermal correction to Energy 0.115962 Eh
Thermal correction to Enthalpy 0.116906 Eh
Thermal correction to Gibbs Free Energy 0.076392 Eh
Sum of electronic and zero-point Energies -361.165905 Eh
Sum of electronic and thermal Energies -361.158415 Eh
Sum of electronic and thermal Enthalpies -361.157470 Eh
Sum of electronic and thermal Free Energies -361.197985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3211 1.4439 0.0070 4.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9216 -41.4687 -41.3740 1.3128 0.0018 0.0057

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