GENERAL INFO

Title: 000159215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -585.416493415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5682 2.0101 0.3403 4.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3674 -57.5799 -58.9698 -0.5688 0.1163 -0.8645

JOB |

Energies

Energy Value Units
SCF Done: -585.416482166 Eh
Zero-point correction 0.095451 Eh
Thermal correction to Energy 0.106078 Eh
Thermal correction to Enthalpy 0.107022 Eh
Thermal correction to Gibbs Free Energy 0.058043 Eh
Sum of electronic and zero-point Energies -585.321032 Eh
Sum of electronic and thermal Energies -585.310404 Eh
Sum of electronic and thermal Enthalpies -585.309460 Eh
Sum of electronic and thermal Free Energies -585.358439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8087 -1.2735 0.8719 4.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4539 -57.2876 -59.3280 0.7604 -0.0242 0.4333

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