GENERAL INFO

Title: 000006950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -872.655281726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9236 1.7025 -0.5492 8.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8721 -125.0376 -98.2030 7.6270 2.4904 -1.9448

JOB |

Energies

Energy Value Units
SCF Done: -872.655255958 Eh
Zero-point correction 0.215527 Eh
Thermal correction to Energy 0.232249 Eh
Thermal correction to Enthalpy 0.233194 Eh
Thermal correction to Gibbs Free Energy 0.170127 Eh
Sum of electronic and zero-point Energies -872.439729 Eh
Sum of electronic and thermal Energies -872.423007 Eh
Sum of electronic and thermal Enthalpies -872.422062 Eh
Sum of electronic and thermal Free Energies -872.485129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1053 0.1120 -0.5258 8.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7200 -127.0084 -98.2703 2.2020 -1.7893 -2.7656

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