GENERAL INFO

Title: 000248914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O3
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: -607.209693388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3308 -1.4427 -0.1824 3.6344

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2390 -72.0046 -71.1285 10.5506 -0.5534 0.5099

JOB |

Energies

Energy Value Units
SCF Done: -607.209699323 Eh
Zero-point correction 0.168601 Eh
Thermal correction to Energy 0.181464 Eh
Thermal correction to Enthalpy 0.182408 Eh
Thermal correction to Gibbs Free Energy 0.128796 Eh
Sum of electronic and zero-point Energies -607.041098 Eh
Sum of electronic and thermal Energies -607.028235 Eh
Sum of electronic and thermal Enthalpies -607.027291 Eh
Sum of electronic and thermal Free Energies -607.080903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3403 -1.4314 0.0326 3.6342

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2967 -72.1323 -71.0616 10.4797 0.1606 0.0272

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