GENERAL INFO

Title: 000000902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1259
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: -570.335405661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0412 2.3538 -0.3189 2.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7730 -56.2541 -66.8639 8.8914 -6.6891 1.8637

JOB |

Energies

Energy Value Units
SCF Done: -570.335397818 Eh
Zero-point correction 0.187022 Eh
Thermal correction to Energy 0.199917 Eh
Thermal correction to Enthalpy 0.200861 Eh
Thermal correction to Gibbs Free Energy 0.146511 Eh
Sum of electronic and zero-point Energies -570.148375 Eh
Sum of electronic and thermal Energies -570.135481 Eh
Sum of electronic and thermal Enthalpies -570.134536 Eh
Sum of electronic and thermal Free Energies -570.188887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 2.3903 0.2758 2.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3651 -57.1980 -66.6102 -9.9409 -6.2465 -2.2174

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