GENERAL INFO

Title: 000076121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 1
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: -286.213001210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1826 -0.1233 -0.0003 3.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6764 -30.2349 -38.5240 0.7854 0.0009 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -286.213001749 Eh
Zero-point correction 0.105366 Eh
Thermal correction to Energy 0.111959 Eh
Thermal correction to Enthalpy 0.112903 Eh
Thermal correction to Gibbs Free Energy 0.075448 Eh
Sum of electronic and zero-point Energies -286.107636 Eh
Sum of electronic and thermal Energies -286.101043 Eh
Sum of electronic and thermal Enthalpies -286.100099 Eh
Sum of electronic and thermal Free Energies -286.137553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1844 -0.0553 0.0003 3.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8754 -30.2022 -38.5241 -0.2799 0.0009 0.0014

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