GENERAL INFO

Title: 000007405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 3
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: -474.610024003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1369 -2.9345 1.0869 5.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8134 -53.9659 -49.1736 5.1964 -1.5339 4.5538

JOB |

Energies

Energy Value Units
SCF Done: -474.610020993 Eh
Zero-point correction 0.122170 Eh
Thermal correction to Energy 0.130484 Eh
Thermal correction to Enthalpy 0.131429 Eh
Thermal correction to Gibbs Free Energy 0.087880 Eh
Sum of electronic and zero-point Energies -474.487851 Eh
Sum of electronic and thermal Energies -474.479537 Eh
Sum of electronic and thermal Enthalpies -474.478592 Eh
Sum of electronic and thermal Free Energies -474.522141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1090 2.9249 1.2113 5.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1333 -53.8965 -49.4770 5.3800 1.8069 -4.7742

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