GENERAL INFO

Title: 000106518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -994.406456237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0512 -0.4321 -0.0772 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6705 -102.4568 -100.0045 -3.5396 -6.0056 7.6806

JOB |

Energies

Energy Value Units
SCF Done: -994.406441176 Eh
Zero-point correction 0.251064 Eh
Thermal correction to Energy 0.266303 Eh
Thermal correction to Enthalpy 0.267247 Eh
Thermal correction to Gibbs Free Energy 0.206649 Eh
Sum of electronic and zero-point Energies -994.155377 Eh
Sum of electronic and thermal Energies -994.140138 Eh
Sum of electronic and thermal Enthalpies -994.139194 Eh
Sum of electronic and thermal Free Energies -994.199792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0107 0.4450 -0.2794 1.1392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7544 -93.5657 -108.3355 7.0629 0.5210 2.9402

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