GENERAL INFO

Title: 000068250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 5
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: -753.688972352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1191 1.9902 -0.5044 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7725 -88.4570 -76.8074 -4.7400 -1.3423 -1.1620

JOB |

Energies

Energy Value Units
SCF Done: -753.688942117 Eh
Zero-point correction 0.109349 Eh
Thermal correction to Energy 0.121223 Eh
Thermal correction to Enthalpy 0.122167 Eh
Thermal correction to Gibbs Free Energy 0.069605 Eh
Sum of electronic and zero-point Energies -753.579593 Eh
Sum of electronic and thermal Energies -753.567719 Eh
Sum of electronic and thermal Enthalpies -753.566775 Eh
Sum of electronic and thermal Free Energies -753.619337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 -1.9891 -0.5225 2.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0569 -88.1379 -77.0252 -3.8808 2.5131 1.0139

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