GENERAL INFO

Title: 000198956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 3 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: -1690.11832739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6878 -3.9330 0.6678 4.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6801 -152.0324 -142.1479 -8.7774 -0.2396 -4.2725

JOB |

Energies

Energy Value Units
SCF Done: -1690.11836345 Eh
Zero-point correction 0.284112 Eh
Thermal correction to Energy 0.307088 Eh
Thermal correction to Enthalpy 0.308032 Eh
Thermal correction to Gibbs Free Energy 0.229826 Eh
Sum of electronic and zero-point Energies -1689.834251 Eh
Sum of electronic and thermal Energies -1689.811275 Eh
Sum of electronic and thermal Enthalpies -1689.810331 Eh
Sum of electronic and thermal Free Energies -1689.888537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8107 -2.1027 -3.3277 4.3328

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5092 -149.8093 -144.9180 5.6058 5.0165 -5.0549

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