GENERAL INFO

Title: 000015285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12563
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: -625.724436658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7320 -5.3660 -0.0013 8.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7303 -62.3665 -70.1584 -3.6379 -0.0023 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -625.724430479 Eh
Zero-point correction 0.134439 Eh
Thermal correction to Energy 0.144544 Eh
Thermal correction to Enthalpy 0.145488 Eh
Thermal correction to Gibbs Free Energy 0.098821 Eh
Sum of electronic and zero-point Energies -625.589992 Eh
Sum of electronic and thermal Energies -625.579887 Eh
Sum of electronic and thermal Enthalpies -625.578942 Eh
Sum of electronic and thermal Free Energies -625.625609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6100 5.5158 0.0013 8.6090

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0840 -62.6532 -70.1584 4.0881 0.0027 0.0054

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