GENERAL INFO

Title: 000073138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -832.327631830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6604 -2.0174 1.2359 5.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8748 -98.7877 -94.5851 20.0465 4.6831 5.0834

JOB |

Energies

Energy Value Units
SCF Done: -832.327660248 Eh
Zero-point correction 0.166431 Eh
Thermal correction to Energy 0.180562 Eh
Thermal correction to Enthalpy 0.181506 Eh
Thermal correction to Gibbs Free Energy 0.123965 Eh
Sum of electronic and zero-point Energies -832.161229 Eh
Sum of electronic and thermal Energies -832.147099 Eh
Sum of electronic and thermal Enthalpies -832.146155 Eh
Sum of electronic and thermal Free Energies -832.203695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6952 1.9586 1.1981 5.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5888 -100.7456 -94.2130 19.2230 -6.2903 -4.0142

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