GENERAL INFO

Title: 000001271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -588.961780892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9758 -1.5169 -2.6240 3.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8345 -57.8376 -69.8567 -1.4113 0.8973 1.8380

JOB |

Energies

Energy Value Units
SCF Done: -588.961778738 Eh
Zero-point correction 0.151643 Eh
Thermal correction to Energy 0.163242 Eh
Thermal correction to Enthalpy 0.164186 Eh
Thermal correction to Gibbs Free Energy 0.112814 Eh
Sum of electronic and zero-point Energies -588.810136 Eh
Sum of electronic and thermal Energies -588.798537 Eh
Sum of electronic and thermal Enthalpies -588.797593 Eh
Sum of electronic and thermal Free Energies -588.848964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2212 1.1618 -2.6087 3.6179

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0305 -58.3461 -69.1111 -1.2203 -1.2296 -2.6121

Report data Creative Commons License
This HTML file Creative Commons License