GENERAL INFO

Title: 000180624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 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: -835.944313615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5430 2.2350 0.0556 5.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8070 -111.6690 -94.1492 8.7982 1.6036 2.4564

JOB |

Energies

Energy Value Units
SCF Done: -835.944301263 Eh
Zero-point correction 0.233612 Eh
Thermal correction to Energy 0.250798 Eh
Thermal correction to Enthalpy 0.251742 Eh
Thermal correction to Gibbs Free Energy 0.187350 Eh
Sum of electronic and zero-point Energies -835.710690 Eh
Sum of electronic and thermal Energies -835.693504 Eh
Sum of electronic and thermal Enthalpies -835.692560 Eh
Sum of electronic and thermal Free Energies -835.756951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6818 -1.8502 0.1194 5.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5279 -112.6649 -94.1736 6.3960 -2.5269 1.3604

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