GENERAL INFO

Title: 000017688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 4
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: -931.445976875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2672 -3.0713 0.1958 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4598 -98.1897 -114.3669 -8.6996 -0.6774 1.2102

JOB |

Energies

Energy Value Units
SCF Done: -931.445991226 Eh
Zero-point correction 0.285811 Eh
Thermal correction to Energy 0.306037 Eh
Thermal correction to Enthalpy 0.306981 Eh
Thermal correction to Gibbs Free Energy 0.232536 Eh
Sum of electronic and zero-point Energies -931.160180 Eh
Sum of electronic and thermal Energies -931.139954 Eh
Sum of electronic and thermal Enthalpies -931.139010 Eh
Sum of electronic and thermal Free Energies -931.213455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2396 3.0885 -0.0375 3.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5551 -98.2871 -114.2481 8.9977 0.8234 2.1472

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