GENERAL INFO

Title: 000170396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 1 S 2
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: -1277.40686005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3089 -0.6355 1.4285 2.7885

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1582 -70.9741 -97.6987 6.0302 3.2424 2.5113

JOB |

Energies

Energy Value Units
SCF Done: -1277.40688905 Eh
Zero-point correction 0.225149 Eh
Thermal correction to Energy 0.239721 Eh
Thermal correction to Enthalpy 0.240665 Eh
Thermal correction to Gibbs Free Energy 0.182864 Eh
Sum of electronic and zero-point Energies -1277.181740 Eh
Sum of electronic and thermal Energies -1277.167168 Eh
Sum of electronic and thermal Enthalpies -1277.166224 Eh
Sum of electronic and thermal Free Energies -1277.224025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3572 0.3866 -0.2241 0.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1138 -72.0456 -98.2227 -4.0547 0.4535 -2.4900

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