GENERAL INFO

Title: 000142550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -625.733777536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4262 3.8252 -1.1597 5.2646

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0355 -59.6733 -66.0935 10.1551 -1.0669 -2.1763

JOB |

Energies

Energy Value Units
SCF Done: -625.733768823 Eh
Zero-point correction 0.134791 Eh
Thermal correction to Energy 0.145834 Eh
Thermal correction to Enthalpy 0.146779 Eh
Thermal correction to Gibbs Free Energy 0.096611 Eh
Sum of electronic and zero-point Energies -625.598978 Eh
Sum of electronic and thermal Energies -625.587934 Eh
Sum of electronic and thermal Enthalpies -625.586990 Eh
Sum of electronic and thermal Free Energies -625.637157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5043 3.8945 0.5201 5.2648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2888 -58.9455 -66.5401 -9.7137 1.4254 1.8726

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