GENERAL INFO

Title: 000255161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NOS
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: -993.409240562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3360 -1.5077 -3.9971 7.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0760 -100.1265 -99.1752 -20.7536 -1.2686 1.4793

JOB |

Energies

Energy Value Units
SCF Done: -993.409261466 Eh
Zero-point correction 0.239631 Eh
Thermal correction to Energy 0.256410 Eh
Thermal correction to Enthalpy 0.257354 Eh
Thermal correction to Gibbs Free Energy 0.192920 Eh
Sum of electronic and zero-point Energies -993.169631 Eh
Sum of electronic and thermal Energies -993.152851 Eh
Sum of electronic and thermal Enthalpies -993.151907 Eh
Sum of electronic and thermal Free Energies -993.216342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0969 2.3174 -3.9820 7.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5322 -102.6457 -98.8169 -21.7501 -0.4300 -1.1048

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