GENERAL INFO

Title: 000079189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.436351280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7438 -0.3392 -0.3813 3.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6310 -64.3484 -84.2060 0.7677 -2.1627 0.9356

JOB |

Energies

Energy Value Units
SCF Done: -879.436346339 Eh
Zero-point correction 0.223284 Eh
Thermal correction to Energy 0.236525 Eh
Thermal correction to Enthalpy 0.237469 Eh
Thermal correction to Gibbs Free Energy 0.183418 Eh
Sum of electronic and zero-point Energies -879.213062 Eh
Sum of electronic and thermal Energies -879.199821 Eh
Sum of electronic and thermal Enthalpies -879.198877 Eh
Sum of electronic and thermal Free Energies -879.252929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0764 1.1257 -0.4791 3.3108

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5276 -64.2309 -84.1165 -0.1223 1.8992 -1.7530

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