GENERAL INFO

Title: 000140970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 4
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: -510.365113655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0020 -0.9080 -1.1828 3.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1892 -54.0545 -50.3216 -5.5729 1.1790 2.2766

JOB |

Energies

Energy Value Units
SCF Done: -510.365105627 Eh
Zero-point correction 0.095137 Eh
Thermal correction to Energy 0.102854 Eh
Thermal correction to Enthalpy 0.103798 Eh
Thermal correction to Gibbs Free Energy 0.061912 Eh
Sum of electronic and zero-point Energies -510.269969 Eh
Sum of electronic and thermal Energies -510.262252 Eh
Sum of electronic and thermal Enthalpies -510.261308 Eh
Sum of electronic and thermal Free Energies -510.303193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9893 -1.0073 -1.1335 3.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9162 -54.2670 -50.4152 -5.5785 1.2686 2.4479

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