GENERAL INFO

Title: 000141194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 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: -957.553267269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -3.3413 0.8942 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0532 -106.8333 -101.5109 -0.0023 -0.0020 1.7729

JOB |

Energies

Energy Value Units
SCF Done: -957.553258560 Eh
Zero-point correction 0.265077 Eh
Thermal correction to Energy 0.280067 Eh
Thermal correction to Enthalpy 0.281011 Eh
Thermal correction to Gibbs Free Energy 0.222589 Eh
Sum of electronic and zero-point Energies -957.288181 Eh
Sum of electronic and thermal Energies -957.273191 Eh
Sum of electronic and thermal Enthalpies -957.272247 Eh
Sum of electronic and thermal Free Energies -957.330669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0053 -3.4585 0.0761 3.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0584 -104.8511 -100.9773 -0.0223 -0.0017 -0.0434

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