GENERAL INFO

Title: 000099499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -662.735388935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7753 -3.6121 0.0017 3.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6949 -60.2268 -74.7664 -11.7986 -0.0059 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -662.735405805 Eh
Zero-point correction 0.120706 Eh
Thermal correction to Energy 0.130899 Eh
Thermal correction to Enthalpy 0.131843 Eh
Thermal correction to Gibbs Free Energy 0.085252 Eh
Sum of electronic and zero-point Energies -662.614700 Eh
Sum of electronic and thermal Energies -662.604507 Eh
Sum of electronic and thermal Enthalpies -662.603563 Eh
Sum of electronic and thermal Free Energies -662.650154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1665 -3.5050 -0.0017 3.6940

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8220 -63.0835 -74.7664 14.2880 -0.0061 0.0003

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