GENERAL INFO

Title: 000081664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1238.97111830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 -2.1120 2.6674 3.4894

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2252 -89.8691 -96.9194 7.6322 -7.1704 4.3586

JOB |

Energies

Energy Value Units
SCF Done: -1238.97107423 Eh
Zero-point correction 0.206243 Eh
Thermal correction to Energy 0.220757 Eh
Thermal correction to Enthalpy 0.221701 Eh
Thermal correction to Gibbs Free Energy 0.160834 Eh
Sum of electronic and zero-point Energies -1238.764831 Eh
Sum of electronic and thermal Energies -1238.750317 Eh
Sum of electronic and thermal Enthalpies -1238.749373 Eh
Sum of electronic and thermal Free Energies -1238.810240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 -3.4304 -0.0218 3.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4161 -96.5252 -88.4337 -10.2988 -0.0189 -0.2904

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