GENERAL INFO

Title: 000130032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 7 O 3 S 1
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: -1588.43111472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9015 6.5932 -0.7925 8.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.8165 -150.9137 -161.9692 27.7515 3.5753 3.1378

JOB |

Energies

Energy Value Units
SCF Done: -1588.43110956 Eh
Zero-point correction 0.342316 Eh
Thermal correction to Energy 0.369128 Eh
Thermal correction to Enthalpy 0.370073 Eh
Thermal correction to Gibbs Free Energy 0.278623 Eh
Sum of electronic and zero-point Energies -1588.088794 Eh
Sum of electronic and thermal Energies -1588.061981 Eh
Sum of electronic and thermal Enthalpies -1588.061037 Eh
Sum of electronic and thermal Free Energies -1588.152486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8192 -6.6511 0.8126 8.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4513 -150.6278 -161.9621 -26.4893 -2.8488 3.4340

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