GENERAL INFO

Title: 000015331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12521
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: -570.290298845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6588 3.0924 0.0388 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1732 -76.3559 -62.5494 9.8592 0.2006 -0.4084

JOB |

Energies

Energy Value Units
SCF Done: -570.290297730 Eh
Zero-point correction 0.184378 Eh
Thermal correction to Energy 0.196787 Eh
Thermal correction to Enthalpy 0.197731 Eh
Thermal correction to Gibbs Free Energy 0.143537 Eh
Sum of electronic and zero-point Energies -570.105919 Eh
Sum of electronic and thermal Energies -570.093511 Eh
Sum of electronic and thermal Enthalpies -570.092567 Eh
Sum of electronic and thermal Free Energies -570.146761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7146 -3.0619 -0.0351 3.5095

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0410 -76.9074 -62.5376 9.1347 0.0078 0.0159

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