GENERAL INFO

Title: 000013543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9956
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: -361.355432761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3719 -5.4519 -0.2782 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4869 -40.0101 -43.1572 5.0302 2.8704 -1.7953

JOB |

Energies

Energy Value Units
SCF Done: -361.355423019 Eh
Zero-point correction 0.109562 Eh
Thermal correction to Energy 0.117492 Eh
Thermal correction to Enthalpy 0.118436 Eh
Thermal correction to Gibbs Free Energy 0.077000 Eh
Sum of electronic and zero-point Energies -361.245861 Eh
Sum of electronic and thermal Energies -361.237931 Eh
Sum of electronic and thermal Enthalpies -361.236987 Eh
Sum of electronic and thermal Free Energies -361.278423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -5.3457 -1.1349 5.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.3927 -40.1749 -43.5078 4.0639 3.6653 -1.2883

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