GENERAL INFO

Title: 000121574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 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: -1390.24761108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9160 1.7363 0.6437 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2689 -124.7447 -104.2094 -2.1503 -2.4197 -7.1484

JOB |

Energies

Energy Value Units
SCF Done: -1390.24765969 Eh
Zero-point correction 0.222841 Eh
Thermal correction to Energy 0.238509 Eh
Thermal correction to Enthalpy 0.239453 Eh
Thermal correction to Gibbs Free Energy 0.177614 Eh
Sum of electronic and zero-point Energies -1390.024819 Eh
Sum of electronic and thermal Energies -1390.009151 Eh
Sum of electronic and thermal Enthalpies -1390.008206 Eh
Sum of electronic and thermal Free Energies -1390.070046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9148 -1.8399 0.2144 2.0659

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6849 -125.8669 -102.0122 -2.7797 1.8069 1.3579

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