GENERAL INFO

Title: 000298637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O3
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: -684.498559701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8012 -3.0509 -1.2247 4.3190

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6366 -98.1295 -80.5287 -5.3404 1.5878 1.8191

JOB |

Energies

Energy Value Units
SCF Done: -684.498563431 Eh
Zero-point correction 0.204147 Eh
Thermal correction to Energy 0.218522 Eh
Thermal correction to Enthalpy 0.219466 Eh
Thermal correction to Gibbs Free Energy 0.162602 Eh
Sum of electronic and zero-point Energies -684.294416 Eh
Sum of electronic and thermal Energies -684.280041 Eh
Sum of electronic and thermal Enthalpies -684.279097 Eh
Sum of electronic and thermal Free Energies -684.335961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8594 -2.8807 1.4758 4.3189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3208 -98.7992 -80.6703 4.1267 1.0557 -0.7371

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