GENERAL INFO

Title: 000018283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15622
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 O 4
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: -797.677407008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7277 3.1147 -1.4649 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7238 -94.2227 -90.5780 9.6835 4.2513 5.3655

JOB |

Energies

Energy Value Units
SCF Done: -797.677409557 Eh
Zero-point correction 0.214343 Eh
Thermal correction to Energy 0.229614 Eh
Thermal correction to Enthalpy 0.230558 Eh
Thermal correction to Gibbs Free Energy 0.170789 Eh
Sum of electronic and zero-point Energies -797.463066 Eh
Sum of electronic and thermal Energies -797.447796 Eh
Sum of electronic and thermal Enthalpies -797.446852 Eh
Sum of electronic and thermal Free Energies -797.506621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7279 3.1187 1.4555 5.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1584 -94.9447 -90.3812 -9.1735 4.5502 -5.1701

Report data Creative Commons License
This HTML file Creative Commons License