GENERAL INFO

Title: 000005699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -740.041085528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4776 -7.6415 0.0003 8.0331

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9843 -86.9327 -88.1229 1.4128 0.0016 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -740.041105213 Eh
Zero-point correction 0.154881 Eh
Thermal correction to Energy 0.166996 Eh
Thermal correction to Enthalpy 0.167940 Eh
Thermal correction to Gibbs Free Energy 0.116572 Eh
Sum of electronic and zero-point Energies -739.886224 Eh
Sum of electronic and thermal Energies -739.874110 Eh
Sum of electronic and thermal Enthalpies -739.873165 Eh
Sum of electronic and thermal Free Energies -739.924533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0474 -7.7677 -0.0003 8.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6593 -87.9948 -88.1234 -0.2911 0.0016 -0.0051

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