GENERAL INFO

Title: 000000837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -701.927650843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3550 -0.5162 -2.1915 8.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5087 -78.5702 -76.0087 -13.9481 9.5411 -3.7960

JOB |

Energies

Energy Value Units
SCF Done: -701.927660201 Eh
Zero-point correction 0.147089 Eh
Thermal correction to Energy 0.159071 Eh
Thermal correction to Enthalpy 0.160015 Eh
Thermal correction to Gibbs Free Energy 0.107326 Eh
Sum of electronic and zero-point Energies -701.780571 Eh
Sum of electronic and thermal Energies -701.768589 Eh
Sum of electronic and thermal Enthalpies -701.767645 Eh
Sum of electronic and thermal Free Energies -701.820334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3543 -0.4484 -2.2089 8.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9307 -76.9558 -76.9351 -14.1141 7.9109 -4.2712

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