GENERAL INFO

Title: 000180661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 1 O 1 S 1
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: -994.658640481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2356 -0.6815 1.2657 1.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5702 -87.8311 -104.4741 6.3168 3.8341 -3.4626

JOB |

Energies

Energy Value Units
SCF Done: -994.658673047 Eh
Zero-point correction 0.265584 Eh
Thermal correction to Energy 0.281151 Eh
Thermal correction to Enthalpy 0.282095 Eh
Thermal correction to Gibbs Free Energy 0.218764 Eh
Sum of electronic and zero-point Energies -994.393089 Eh
Sum of electronic and thermal Energies -994.377522 Eh
Sum of electronic and thermal Enthalpies -994.376578 Eh
Sum of electronic and thermal Free Energies -994.439909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -0.7361 -1.2990 1.8956

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5613 -87.3376 -105.0028 -6.2357 3.1431 3.3117

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