GENERAL INFO

Title: 000242015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.382826426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7682 -0.7532 1.2288 1.6332

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4516 -85.2034 -76.4275 11.0760 -3.4188 -6.7929

JOB |

Energies

Energy Value Units
SCF Done: -682.382827897 Eh
Zero-point correction 0.175056 Eh
Thermal correction to Energy 0.188120 Eh
Thermal correction to Enthalpy 0.189064 Eh
Thermal correction to Gibbs Free Energy 0.133964 Eh
Sum of electronic and zero-point Energies -682.207772 Eh
Sum of electronic and thermal Energies -682.194708 Eh
Sum of electronic and thermal Enthalpies -682.193764 Eh
Sum of electronic and thermal Free Energies -682.248864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7624 0.8543 -1.1645 1.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0398 -84.7458 -77.4758 -11.0427 2.9188 -7.3649

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