GENERAL INFO

Title: 000108946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85658
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: -625.744929533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9186 0.0545 0.0000 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2278 -56.3141 -70.1602 18.0611 0.0001 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -625.744920348 Eh
Zero-point correction 0.135054 Eh
Thermal correction to Energy 0.145832 Eh
Thermal correction to Enthalpy 0.146776 Eh
Thermal correction to Gibbs Free Energy 0.098354 Eh
Sum of electronic and zero-point Energies -625.609866 Eh
Sum of electronic and thermal Energies -625.599088 Eh
Sum of electronic and thermal Enthalpies -625.598144 Eh
Sum of electronic and thermal Free Energies -625.646566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 -0.1673 0.0000 3.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1009 -55.2753 -70.1602 17.6450 -0.0003 0.0007

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