GENERAL INFO

Title: 000127868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -871.555282803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3831 5.0293 1.2540 6.7881

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9964 -93.0779 -102.8562 12.3954 2.1893 0.7091

JOB |

Energies

Energy Value Units
SCF Done: -871.555261233 Eh
Zero-point correction 0.194862 Eh
Thermal correction to Energy 0.210986 Eh
Thermal correction to Enthalpy 0.211930 Eh
Thermal correction to Gibbs Free Energy 0.148775 Eh
Sum of electronic and zero-point Energies -871.360399 Eh
Sum of electronic and thermal Energies -871.344275 Eh
Sum of electronic and thermal Enthalpies -871.343331 Eh
Sum of electronic and thermal Free Energies -871.406487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2307 5.3047 0.2095 6.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8999 -93.6057 -102.8090 13.1559 0.4684 -0.1171

Report data Creative Commons License
This HTML file Creative Commons License