GENERAL INFO

Title: 000293422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O3
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: -608.353816918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3459 0.6635 -0.0699 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2176 -80.3835 -69.6377 1.2583 -0.0456 0.4741

JOB |

Energies

Energy Value Units
SCF Done: -608.353801812 Eh
Zero-point correction 0.192530 Eh
Thermal correction to Energy 0.205772 Eh
Thermal correction to Enthalpy 0.206716 Eh
Thermal correction to Gibbs Free Energy 0.149177 Eh
Sum of electronic and zero-point Energies -608.161272 Eh
Sum of electronic and thermal Energies -608.148030 Eh
Sum of electronic and thermal Enthalpies -608.147086 Eh
Sum of electronic and thermal Free Energies -608.204625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 -0.6539 0.0297 1.5021

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4154 -80.4168 -69.6142 -0.8879 -0.1206 -0.0674

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