GENERAL INFO

Title: 000113826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -1394.70936840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8325 1.2271 -1.4091 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2176 -114.6275 -115.6086 2.3289 1.3479 -1.4751

JOB |

Energies

Energy Value Units
SCF Done: -1394.70937861 Eh
Zero-point correction 0.294509 Eh
Thermal correction to Energy 0.312778 Eh
Thermal correction to Enthalpy 0.313722 Eh
Thermal correction to Gibbs Free Energy 0.245257 Eh
Sum of electronic and zero-point Energies -1394.414870 Eh
Sum of electronic and thermal Energies -1394.396601 Eh
Sum of electronic and thermal Enthalpies -1394.395656 Eh
Sum of electronic and thermal Free Energies -1394.464121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7895 1.1906 1.4641 2.0456

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2880 -114.4719 -115.2222 -2.4997 1.1581 1.7103

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