GENERAL INFO

Title: 000150003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 5 O 3
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: -1157.19007671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3508 2.8683 0.1505 3.7116

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2562 -123.2021 -151.1155 25.0019 -1.7926 -2.4815

JOB |

Energies

Energy Value Units
SCF Done: -1157.19009415 Eh
Zero-point correction 0.344807 Eh
Thermal correction to Energy 0.368709 Eh
Thermal correction to Enthalpy 0.369653 Eh
Thermal correction to Gibbs Free Energy 0.288382 Eh
Sum of electronic and zero-point Energies -1156.845287 Eh
Sum of electronic and thermal Energies -1156.821385 Eh
Sum of electronic and thermal Enthalpies -1156.820441 Eh
Sum of electronic and thermal Free Energies -1156.901712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3404 2.8625 0.3225 3.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4921 -123.0007 -151.3462 24.6145 -0.0171 -0.7180

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