GENERAL INFO

Title: 000095603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60810
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: -474.588163851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4036 2.6694 -0.1182 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5989 -58.0273 -53.4202 -12.2190 0.5376 0.2482

JOB |

Energies

Energy Value Units
SCF Done: -474.588167434 Eh
Zero-point correction 0.119397 Eh
Thermal correction to Energy 0.129138 Eh
Thermal correction to Enthalpy 0.130082 Eh
Thermal correction to Gibbs Free Energy 0.083584 Eh
Sum of electronic and zero-point Energies -474.468770 Eh
Sum of electronic and thermal Energies -474.459029 Eh
Sum of electronic and thermal Enthalpies -474.458085 Eh
Sum of electronic and thermal Free Energies -474.504584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4699 -2.6362 0.0037 3.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1204 -58.7227 -53.4072 -11.5753 0.0007 -0.0062

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