GENERAL INFO

Title: 000100016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -834.738647749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5209 -6.1699 -2.6372 6.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1331 -90.0889 -94.6418 -3.8743 11.0764 9.3736

JOB |

Energies

Energy Value Units
SCF Done: -834.738692786 Eh
Zero-point correction 0.213831 Eh
Thermal correction to Energy 0.228184 Eh
Thermal correction to Enthalpy 0.229128 Eh
Thermal correction to Gibbs Free Energy 0.172375 Eh
Sum of electronic and zero-point Energies -834.524862 Eh
Sum of electronic and thermal Energies -834.510509 Eh
Sum of electronic and thermal Enthalpies -834.509564 Eh
Sum of electronic and thermal Free Energies -834.566318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6063 6.2608 2.7876 6.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6294 -92.2302 -93.3679 6.6196 -9.0413 9.6421

Report data Creative Commons License
This HTML file Creative Commons License