GENERAL INFO

Title: 000102764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 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: -779.389265977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2829 -3.6887 0.7702 7.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1907 -80.2324 -87.6476 -14.2437 3.5570 0.8015

JOB |

Energies

Energy Value Units
SCF Done: -779.389241215 Eh
Zero-point correction 0.196096 Eh
Thermal correction to Energy 0.210347 Eh
Thermal correction to Enthalpy 0.211291 Eh
Thermal correction to Gibbs Free Energy 0.153736 Eh
Sum of electronic and zero-point Energies -779.193145 Eh
Sum of electronic and thermal Energies -779.178894 Eh
Sum of electronic and thermal Enthalpies -779.177950 Eh
Sum of electronic and thermal Free Energies -779.235506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3851 3.4330 1.0582 7.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0818 -81.1533 -87.6228 -14.5502 -3.4539 -0.4313

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