GENERAL INFO

Title: 000264056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N2O2S
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: -1163.10824076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 1.4552 0.4400 1.5267

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2049 -106.4431 -112.6795 -7.3865 1.2358 9.9132

JOB |

Energies

Energy Value Units
SCF Done: -1163.10820178 Eh
Zero-point correction 0.291507 Eh
Thermal correction to Energy 0.310368 Eh
Thermal correction to Enthalpy 0.311313 Eh
Thermal correction to Gibbs Free Energy 0.241071 Eh
Sum of electronic and zero-point Energies -1162.816694 Eh
Sum of electronic and thermal Energies -1162.797833 Eh
Sum of electronic and thermal Enthalpies -1162.796889 Eh
Sum of electronic and thermal Free Energies -1162.867130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0531 -1.4732 0.3962 1.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2364 -101.0242 -120.5700 5.7302 -2.4660 2.5599

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