GENERAL INFO

Title: 000055988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 5 O 1 S 2
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: -1840.85675898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3097 3.0081 1.0698 7.0714

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2500 -151.0246 -169.3839 5.9125 5.9848 6.8498

JOB |

Energies

Energy Value Units
SCF Done: -1840.85665427 Eh
Zero-point correction 0.342114 Eh
Thermal correction to Energy 0.367800 Eh
Thermal correction to Enthalpy 0.368744 Eh
Thermal correction to Gibbs Free Energy 0.281198 Eh
Sum of electronic and zero-point Energies -1840.514541 Eh
Sum of electronic and thermal Energies -1840.488855 Eh
Sum of electronic and thermal Enthalpies -1840.487910 Eh
Sum of electronic and thermal Free Energies -1840.575456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8185 -1.8218 -0.4343 7.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2941 -153.4611 -171.4231 -7.4989 -4.5890 1.3347

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