GENERAL INFO

Title: 000095286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61092
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: -474.599487883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9144 0.0424 -0.8569 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.2577 -69.7860 -51.2641 -1.5907 -3.8994 0.2403

JOB |

Energies

Energy Value Units
SCF Done: -474.599494154 Eh
Zero-point correction 0.120622 Eh
Thermal correction to Energy 0.128786 Eh
Thermal correction to Enthalpy 0.129730 Eh
Thermal correction to Gibbs Free Energy 0.087068 Eh
Sum of electronic and zero-point Energies -474.478872 Eh
Sum of electronic and thermal Energies -474.470708 Eh
Sum of electronic and thermal Enthalpies -474.469764 Eh
Sum of electronic and thermal Free Energies -474.512427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9075 0.0047 -0.8653 1.2539

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0135 -69.8589 -51.3792 -0.0547 -3.7329 0.0114

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