GENERAL INFO

Title: 000261476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O4
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: -931.493715766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3284 -1.1298 -4.0931 4.2589

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7591 -106.9093 -115.9860 10.7188 -4.7282 -1.9026

JOB |

Energies

Energy Value Units
SCF Done: -931.493726369 Eh
Zero-point correction 0.286676 Eh
Thermal correction to Energy 0.306680 Eh
Thermal correction to Enthalpy 0.307624 Eh
Thermal correction to Gibbs Free Energy 0.234021 Eh
Sum of electronic and zero-point Energies -931.207050 Eh
Sum of electronic and thermal Energies -931.187047 Eh
Sum of electronic and thermal Enthalpies -931.186102 Eh
Sum of electronic and thermal Free Energies -931.259705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0217 0.8621 -4.0434 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1486 -100.8581 -117.7070 -11.8370 1.7087 -2.8741

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