GENERAL INFO

Title: 000113084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -875.216993019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2398 3.9510 0.1014 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1633 -106.3317 -98.7059 0.4682 -11.6531 -0.7452

JOB |

Energies

Energy Value Units
SCF Done: -875.216991159 Eh
Zero-point correction 0.262403 Eh
Thermal correction to Energy 0.280825 Eh
Thermal correction to Enthalpy 0.281769 Eh
Thermal correction to Gibbs Free Energy 0.212173 Eh
Sum of electronic and zero-point Energies -874.954588 Eh
Sum of electronic and thermal Energies -874.936166 Eh
Sum of electronic and thermal Enthalpies -874.935222 Eh
Sum of electronic and thermal Free Energies -875.004818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2238 -3.9431 -0.2828 3.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8121 -106.1092 -99.1381 -1.0012 11.4701 -0.9998

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