GENERAL INFO

Title: 000124310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 4
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: -646.606655921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8233 -3.7764 -3.0270 4.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5937 -77.1114 -65.2233 12.7796 -4.9572 1.0292

JOB |

Energies

Energy Value Units
SCF Done: -646.606674230 Eh
Zero-point correction 0.212857 Eh
Thermal correction to Energy 0.227040 Eh
Thermal correction to Enthalpy 0.227984 Eh
Thermal correction to Gibbs Free Energy 0.172070 Eh
Sum of electronic and zero-point Energies -646.393817 Eh
Sum of electronic and thermal Energies -646.379635 Eh
Sum of electronic and thermal Enthalpies -646.378691 Eh
Sum of electronic and thermal Free Energies -646.434604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9638 4.3581 -2.0446 4.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6112 -75.3260 -66.4229 11.7487 7.7172 -3.2021

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