GENERAL INFO

Title: 000029862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 3
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: -570.248787171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0370 2.0448 -0.1813 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4134 -78.4965 -63.4999 -1.1400 -0.9073 -1.6888

JOB |

Energies

Energy Value Units
SCF Done: -570.248786803 Eh
Zero-point correction 0.183965 Eh
Thermal correction to Energy 0.197181 Eh
Thermal correction to Enthalpy 0.198125 Eh
Thermal correction to Gibbs Free Energy 0.142488 Eh
Sum of electronic and zero-point Energies -570.064822 Eh
Sum of electronic and thermal Energies -570.051606 Eh
Sum of electronic and thermal Enthalpies -570.050662 Eh
Sum of electronic and thermal Free Energies -570.106299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9984 -2.0686 0.1170 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3534 -78.5159 -63.6213 0.5915 0.8278 -2.1183

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