GENERAL INFO

Title: 000152369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98789
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: -872.823462236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0550 -3.4771 -1.7583 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4065 -98.5390 -106.3333 7.8605 3.1073 -1.1280

JOB |

Energies

Energy Value Units
SCF Done: -872.823452662 Eh
Zero-point correction 0.218187 Eh
Thermal correction to Energy 0.234663 Eh
Thermal correction to Enthalpy 0.235607 Eh
Thermal correction to Gibbs Free Energy 0.172880 Eh
Sum of electronic and zero-point Energies -872.605265 Eh
Sum of electronic and thermal Energies -872.588790 Eh
Sum of electronic and thermal Enthalpies -872.587845 Eh
Sum of electronic and thermal Free Energies -872.650573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9732 3.8920 -0.8316 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5909 -99.1505 -105.3672 7.5119 -1.6223 2.6302

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