GENERAL INFO

Title: 000231383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O5
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: -758.699328480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -7.6921 0.0009 7.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7237 -96.1582 -80.4091 -0.0003 0.0028 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -758.699328481 Eh
Zero-point correction 0.199791 Eh
Thermal correction to Energy 0.215101 Eh
Thermal correction to Enthalpy 0.216045 Eh
Thermal correction to Gibbs Free Energy 0.155126 Eh
Sum of electronic and zero-point Energies -758.499538 Eh
Sum of electronic and thermal Energies -758.484227 Eh
Sum of electronic and thermal Enthalpies -758.483283 Eh
Sum of electronic and thermal Free Energies -758.544202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.6920 0.0009 7.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7237 -96.5393 -80.4091 0.0000 0.0028 0.0014

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