GENERAL INFO

Title: 000038674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24766
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: -361.328458615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0519 -2.0204 -0.1579 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5943 -49.2126 -40.4188 -7.0815 0.2661 0.3084

JOB |

Energies

Energy Value Units
SCF Done: -361.328473188 Eh
Zero-point correction 0.110640 Eh
Thermal correction to Energy 0.117710 Eh
Thermal correction to Enthalpy 0.118654 Eh
Thermal correction to Gibbs Free Energy 0.079551 Eh
Sum of electronic and zero-point Energies -361.217834 Eh
Sum of electronic and thermal Energies -361.210763 Eh
Sum of electronic and thermal Enthalpies -361.209819 Eh
Sum of electronic and thermal Free Energies -361.248922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8683 -2.1964 0.0471 2.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4153 -50.5245 -40.4796 5.7592 0.4540 -0.7566

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