GENERAL INFO

Title: 000097212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -993.238258343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6363 1.9416 -1.5714 2.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0458 -88.3488 -106.8124 -4.2134 4.9608 0.0989

JOB |

Energies

Energy Value Units
SCF Done: -993.238242424 Eh
Zero-point correction 0.229373 Eh
Thermal correction to Energy 0.243537 Eh
Thermal correction to Enthalpy 0.244482 Eh
Thermal correction to Gibbs Free Energy 0.188169 Eh
Sum of electronic and zero-point Energies -993.008869 Eh
Sum of electronic and thermal Energies -992.994705 Eh
Sum of electronic and thermal Enthalpies -992.993761 Eh
Sum of electronic and thermal Free Energies -993.050073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4342 2.2622 1.3208 2.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8360 -86.8672 -106.6772 4.3377 3.8774 -1.4703

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