GENERAL INFO

Title: 000028031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18122
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: -360.121328662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0702 2.2641 0.0004 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0984 -39.6076 -41.6401 8.2038 -0.0029 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -360.121328835 Eh
Zero-point correction 0.085893 Eh
Thermal correction to Energy 0.093646 Eh
Thermal correction to Enthalpy 0.094590 Eh
Thermal correction to Gibbs Free Energy 0.052788 Eh
Sum of electronic and zero-point Energies -360.035436 Eh
Sum of electronic and thermal Energies -360.027683 Eh
Sum of electronic and thermal Enthalpies -360.026739 Eh
Sum of electronic and thermal Free Energies -360.068541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1247 -2.2618 0.0004 2.2652

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7413 -40.0971 -41.6401 7.6698 0.0029 -0.0009

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