GENERAL INFO

Title: 000245168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O3
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: -570.252939978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4251 3.9800 2.0485 4.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8357 -72.7062 -68.4156 0.1132 0.6787 0.5365

JOB |

Energies

Energy Value Units
SCF Done: -570.252888327 Eh
Zero-point correction 0.183372 Eh
Thermal correction to Energy 0.196141 Eh
Thermal correction to Enthalpy 0.197085 Eh
Thermal correction to Gibbs Free Energy 0.144084 Eh
Sum of electronic and zero-point Energies -570.069516 Eh
Sum of electronic and thermal Energies -570.056748 Eh
Sum of electronic and thermal Enthalpies -570.055804 Eh
Sum of electronic and thermal Free Energies -570.108805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0220 -3.7345 2.0084 4.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2251 -72.9228 -68.3986 2.9725 -0.2385 -0.5263

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