GENERAL INFO

Title: 000297122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO5
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: -699.688324393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8201 0.3502 -0.0560 5.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7382 -80.4111 -72.8944 -5.3699 0.0768 -0.0703

JOB |

Energies

Energy Value Units
SCF Done: -699.688316761 Eh
Zero-point correction 0.117425 Eh
Thermal correction to Energy 0.127684 Eh
Thermal correction to Enthalpy 0.128628 Eh
Thermal correction to Gibbs Free Energy 0.080738 Eh
Sum of electronic and zero-point Energies -699.570892 Eh
Sum of electronic and thermal Energies -699.560633 Eh
Sum of electronic and thermal Enthalpies -699.559689 Eh
Sum of electronic and thermal Free Energies -699.607579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8098 0.4945 0.0004 5.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2822 -80.6788 -72.8907 -5.2273 0.0083 -0.0053

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