GENERAL INFO

Title: 000035406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 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: -1391.42607554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1020 0.6968 2.9700 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2830 -110.2098 -109.9219 14.4109 2.7411 4.8510

JOB |

Energies

Energy Value Units
SCF Done: -1391.42604379 Eh
Zero-point correction 0.243866 Eh
Thermal correction to Energy 0.261268 Eh
Thermal correction to Enthalpy 0.262212 Eh
Thermal correction to Gibbs Free Energy 0.195298 Eh
Sum of electronic and zero-point Energies -1391.182178 Eh
Sum of electronic and thermal Energies -1391.164776 Eh
Sum of electronic and thermal Enthalpies -1391.163832 Eh
Sum of electronic and thermal Free Energies -1391.230746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1448 1.4256 2.6958 3.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4341 -114.4638 -104.4097 9.0357 -9.9786 1.0630

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