GENERAL INFO

Title: 000201830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121566
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: -570.197019208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7301 0.8513 -0.0989 3.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8589 -70.6350 -64.3890 -6.8392 5.8989 0.3236

JOB |

Energies

Energy Value Units
SCF Done: -570.197025242 Eh
Zero-point correction 0.186749 Eh
Thermal correction to Energy 0.198062 Eh
Thermal correction to Enthalpy 0.199006 Eh
Thermal correction to Gibbs Free Energy 0.149500 Eh
Sum of electronic and zero-point Energies -570.010276 Eh
Sum of electronic and thermal Energies -569.998963 Eh
Sum of electronic and thermal Enthalpies -569.998019 Eh
Sum of electronic and thermal Free Energies -570.047525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7439 -0.7860 -0.1244 3.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7097 -70.7521 -64.6203 -6.2956 -6.4603 -0.9770

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