GENERAL INFO

Title: 000264120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7NO4
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: -739.931209407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4010 -0.7148 0.0011 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2717 -78.2988 -85.3534 19.9516 0.0053 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -739.931208876 Eh
Zero-point correction 0.152636 Eh
Thermal correction to Energy 0.164837 Eh
Thermal correction to Enthalpy 0.165781 Eh
Thermal correction to Gibbs Free Energy 0.113325 Eh
Sum of electronic and zero-point Energies -739.778573 Eh
Sum of electronic and thermal Energies -739.766372 Eh
Sum of electronic and thermal Enthalpies -739.765428 Eh
Sum of electronic and thermal Free Energies -739.817884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4013 -0.7146 0.0011 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1973 -78.3019 -85.3534 20.0243 0.0052 0.0004

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