GENERAL INFO

Title: 000193168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -360.110677796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8812 0.6057 0.5400 1.1979

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2270 -41.4944 -40.6562 -3.4399 -2.7886 -2.8799

JOB |

Energies

Energy Value Units
SCF Done: -360.110680311 Eh
Zero-point correction 0.086376 Eh
Thermal correction to Energy 0.094319 Eh
Thermal correction to Enthalpy 0.095263 Eh
Thermal correction to Gibbs Free Energy 0.052942 Eh
Sum of electronic and zero-point Energies -360.024304 Eh
Sum of electronic and thermal Energies -360.016362 Eh
Sum of electronic and thermal Enthalpies -360.015417 Eh
Sum of electronic and thermal Free Energies -360.057739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8784 -0.8142 0.0072 1.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4073 -43.9743 -38.1692 -4.4796 0.0309 0.0124

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