GENERAL INFO

Title: 000014463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 O 5
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: -586.824005856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6529 1.0364 2.3026 3.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5759 -50.4641 -60.0174 2.7636 2.3369 -3.2122

JOB |

Energies

Energy Value Units
SCF Done: -586.823987911 Eh
Zero-point correction 0.121630 Eh
Thermal correction to Energy 0.132739 Eh
Thermal correction to Enthalpy 0.133683 Eh
Thermal correction to Gibbs Free Energy 0.084229 Eh
Sum of electronic and zero-point Energies -586.702358 Eh
Sum of electronic and thermal Energies -586.691249 Eh
Sum of electronic and thermal Enthalpies -586.690304 Eh
Sum of electronic and thermal Free Energies -586.739759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8275 0.5895 -2.3284 3.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4192 -50.9650 -60.6670 -4.0114 2.2187 2.8442

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