GENERAL INFO

Title: 000000852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -550.940010708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0851 0.3779 0.1344 1.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2315 -49.3989 -64.1496 2.8442 -9.0977 -1.3081

JOB |

Energies

Energy Value Units
SCF Done: -550.939973831 Eh
Zero-point correction 0.145845 Eh
Thermal correction to Energy 0.157232 Eh
Thermal correction to Enthalpy 0.158176 Eh
Thermal correction to Gibbs Free Energy 0.107961 Eh
Sum of electronic and zero-point Energies -550.794129 Eh
Sum of electronic and thermal Energies -550.782742 Eh
Sum of electronic and thermal Enthalpies -550.781798 Eh
Sum of electronic and thermal Free Energies -550.832013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0778 -0.3565 -0.2248 1.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5269 -49.2308 -62.9739 -3.0052 9.1795 -1.0123

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