GENERAL INFO

Title: 000158749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -878.978692687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0109 -0.0303 -1.3789 3.3117

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3066 -85.1205 -81.8880 -7.6732 -0.2888 -4.8510

JOB |

Energies

Energy Value Units
SCF Done: -878.978683358 Eh
Zero-point correction 0.209272 Eh
Thermal correction to Energy 0.222203 Eh
Thermal correction to Enthalpy 0.223148 Eh
Thermal correction to Gibbs Free Energy 0.168836 Eh
Sum of electronic and zero-point Energies -878.769411 Eh
Sum of electronic and thermal Energies -878.756480 Eh
Sum of electronic and thermal Enthalpies -878.755536 Eh
Sum of electronic and thermal Free Energies -878.809847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0692 -0.2812 1.2114 3.3116

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2969 -84.5458 -81.4001 7.7130 -0.5127 5.1333

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