GENERAL INFO

Title: 000144244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77361
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: -361.261014788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0842 2.0630 0.7529 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5792 -38.4121 -40.8175 2.3153 1.4278 0.4280

JOB |

Energies

Energy Value Units
SCF Done: -361.260993532 Eh
Zero-point correction 0.106720 Eh
Thermal correction to Energy 0.114876 Eh
Thermal correction to Enthalpy 0.115820 Eh
Thermal correction to Gibbs Free Energy 0.073116 Eh
Sum of electronic and zero-point Energies -361.154273 Eh
Sum of electronic and thermal Energies -361.146118 Eh
Sum of electronic and thermal Enthalpies -361.145174 Eh
Sum of electronic and thermal Free Energies -361.187877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3288 1.6592 0.9945 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6164 -37.9690 -40.5901 1.2116 1.6301 1.0424

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