GENERAL INFO

Title: 000271639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO7
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: -965.350805756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1413 -7.1469 2.2341 7.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8145 -110.4333 -102.4858 8.6224 7.7656 -2.2768

JOB |

Energies

Energy Value Units
SCF Done: -965.350807391 Eh
Zero-point correction 0.164086 Eh
Thermal correction to Energy 0.179843 Eh
Thermal correction to Enthalpy 0.180787 Eh
Thermal correction to Gibbs Free Energy 0.119160 Eh
Sum of electronic and zero-point Energies -965.186721 Eh
Sum of electronic and thermal Energies -965.170965 Eh
Sum of electronic and thermal Enthalpies -965.170021 Eh
Sum of electronic and thermal Free Energies -965.231647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3841 6.9572 -2.6560 7.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6168 -109.7691 -102.2453 -9.5761 -7.1699 -1.5280

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