GENERAL INFO

Title: 000248653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.460246502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9700 2.4240 2.3613 6.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3224 -95.8956 -85.3741 17.7117 -6.8453 3.9489

JOB |

Energies

Energy Value Units
SCF Done: -722.460285622 Eh
Zero-point correction 0.209201 Eh
Thermal correction to Energy 0.223985 Eh
Thermal correction to Enthalpy 0.224929 Eh
Thermal correction to Gibbs Free Energy 0.165128 Eh
Sum of electronic and zero-point Energies -722.251085 Eh
Sum of electronic and thermal Energies -722.236300 Eh
Sum of electronic and thermal Enthalpies -722.235356 Eh
Sum of electronic and thermal Free Energies -722.295157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5512 4.0332 -0.0789 6.8621

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5355 -87.6117 -85.4130 -10.6039 -11.3866 -2.3235

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