GENERAL INFO

Title: 000144234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -918.303479346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3652 -3.3636 0.6802 3.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0365 -99.4569 -94.6202 2.2811 -1.5939 0.9399

JOB |

Energies

Energy Value Units
SCF Done: -918.303468747 Eh
Zero-point correction 0.237777 Eh
Thermal correction to Energy 0.252085 Eh
Thermal correction to Enthalpy 0.253030 Eh
Thermal correction to Gibbs Free Energy 0.195558 Eh
Sum of electronic and zero-point Energies -918.065692 Eh
Sum of electronic and thermal Energies -918.051383 Eh
Sum of electronic and thermal Enthalpies -918.050439 Eh
Sum of electronic and thermal Free Energies -918.107911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8362 1.9623 0.1273 3.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4061 -86.7443 -94.4853 -6.6506 0.1860 -1.1354

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