GENERAL INFO

Title: 000297499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187042
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: -608.344233558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0402 3.2079 1.3023 4.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3781 -75.8546 -73.3522 -17.6785 -3.8394 -5.5512

JOB |

Energies

Energy Value Units
SCF Done: -608.344230339 Eh
Zero-point correction 0.189025 Eh
Thermal correction to Energy 0.202393 Eh
Thermal correction to Enthalpy 0.203338 Eh
Thermal correction to Gibbs Free Energy 0.147686 Eh
Sum of electronic and zero-point Energies -608.155205 Eh
Sum of electronic and thermal Energies -608.141837 Eh
Sum of electronic and thermal Enthalpies -608.140893 Eh
Sum of electronic and thermal Free Energies -608.196545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8956 3.4726 0.7056 4.0187

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9087 -76.5178 -70.0193 -19.5152 -2.2904 -0.0307

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