GENERAL INFO

Title: 000050564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 5 O 2 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: -1402.63708519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1992 0.3852 -3.9460 5.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6678 -128.2618 -139.8092 2.2244 -10.7986 0.6692

JOB |

Energies

Energy Value Units
SCF Done: -1402.63710300 Eh
Zero-point correction 0.306064 Eh
Thermal correction to Energy 0.328222 Eh
Thermal correction to Enthalpy 0.329167 Eh
Thermal correction to Gibbs Free Energy 0.251914 Eh
Sum of electronic and zero-point Energies -1402.331039 Eh
Sum of electronic and thermal Energies -1402.308881 Eh
Sum of electronic and thermal Enthalpies -1402.307936 Eh
Sum of electronic and thermal Free Energies -1402.385189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1725 -0.8666 -3.8982 5.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3751 -127.8177 -140.1963 1.9550 10.7620 1.2399

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