GENERAL INFO

Title: 000047087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 2 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: -1466.56758094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 0.2033 -1.4444 1.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8951 -109.6260 -123.6667 -3.2216 -11.8452 7.0300

JOB |

Energies

Energy Value Units
SCF Done: -1466.56757336 Eh
Zero-point correction 0.247503 Eh
Thermal correction to Energy 0.266352 Eh
Thermal correction to Enthalpy 0.267296 Eh
Thermal correction to Gibbs Free Energy 0.194659 Eh
Sum of electronic and zero-point Energies -1466.320071 Eh
Sum of electronic and thermal Energies -1466.301221 Eh
Sum of electronic and thermal Enthalpies -1466.300277 Eh
Sum of electronic and thermal Free Energies -1466.372915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9446 1.2981 0.6592 1.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5850 -117.6120 -115.8490 12.4955 0.5087 -10.2926

Report data Creative Commons License
This HTML file Creative Commons License