GENERAL INFO

Title: 000079195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 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: -778.178284162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8760 -2.7818 -2.2360 4.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1403 -86.5556 -88.6995 10.0046 -0.3846 -1.6317

JOB |

Energies

Energy Value Units
SCF Done: -778.178300872 Eh
Zero-point correction 0.171219 Eh
Thermal correction to Energy 0.186172 Eh
Thermal correction to Enthalpy 0.187116 Eh
Thermal correction to Gibbs Free Energy 0.127760 Eh
Sum of electronic and zero-point Energies -778.007082 Eh
Sum of electronic and thermal Energies -777.992129 Eh
Sum of electronic and thermal Enthalpies -777.991185 Eh
Sum of electronic and thermal Free Energies -778.050541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8626 2.3296 -2.7130 4.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0753 -85.5259 -90.1222 10.4148 -1.3633 1.4293

Report data Creative Commons License
This HTML file Creative Commons License