GENERAL INFO

Title: 000254494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N2O6
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: -951.413761542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3396 -4.8208 1.6622 5.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8998 -119.1584 -110.4411 -0.4450 -15.8371 -6.7833

JOB |

Energies

Energy Value Units
SCF Done: -951.413680515 Eh
Zero-point correction 0.284237 Eh
Thermal correction to Energy 0.304205 Eh
Thermal correction to Enthalpy 0.305149 Eh
Thermal correction to Gibbs Free Energy 0.233561 Eh
Sum of electronic and zero-point Energies -951.129443 Eh
Sum of electronic and thermal Energies -951.109476 Eh
Sum of electronic and thermal Enthalpies -951.108532 Eh
Sum of electronic and thermal Free Energies -951.180120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4034 -3.6579 3.5460 5.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8917 -121.8856 -106.6223 -7.9174 -14.1585 0.4968

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