GENERAL INFO

Title: 000121573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1429.49861875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0326 1.7548 0.6377 2.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4732 -131.5293 -110.1206 -3.4605 -2.6342 -6.5917

JOB |

Energies

Energy Value Units
SCF Done: -1429.49866192 Eh
Zero-point correction 0.250634 Eh
Thermal correction to Energy 0.267755 Eh
Thermal correction to Enthalpy 0.268700 Eh
Thermal correction to Gibbs Free Energy 0.202914 Eh
Sum of electronic and zero-point Energies -1429.248028 Eh
Sum of electronic and thermal Energies -1429.230906 Eh
Sum of electronic and thermal Enthalpies -1429.229962 Eh
Sum of electronic and thermal Free Energies -1429.295748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0510 -1.8439 0.2148 2.1333

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9833 -132.2520 -108.2294 -4.3793 1.7899 0.8478

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