GENERAL INFO

Title: 000000905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -628.241058334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8372 -2.7256 6.2297 7.0437

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7834 -75.3497 -70.4439 -1.4110 1.1898 1.5616

JOB |

Energies

Energy Value Units
SCF Done: -628.241061639 Eh
Zero-point correction 0.178098 Eh
Thermal correction to Energy 0.191807 Eh
Thermal correction to Enthalpy 0.192751 Eh
Thermal correction to Gibbs Free Energy 0.135230 Eh
Sum of electronic and zero-point Energies -628.062964 Eh
Sum of electronic and thermal Energies -628.049255 Eh
Sum of electronic and thermal Enthalpies -628.048310 Eh
Sum of electronic and thermal Free Energies -628.105832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1496 3.0643 5.9667 7.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8370 -75.5297 -70.9521 -1.5323 -0.8894 -1.4202

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