GENERAL INFO

Title: 000293380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S2
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: -1541.73923988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6130 1.0175 -3.5941 6.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8544 -122.4012 -111.9959 2.8302 4.7006 -4.6456

JOB |

Energies

Energy Value Units
SCF Done: -1541.73922210 Eh
Zero-point correction 0.251615 Eh
Thermal correction to Energy 0.271219 Eh
Thermal correction to Enthalpy 0.272164 Eh
Thermal correction to Gibbs Free Energy 0.199275 Eh
Sum of electronic and zero-point Energies -1541.487607 Eh
Sum of electronic and thermal Energies -1541.468003 Eh
Sum of electronic and thermal Enthalpies -1541.467058 Eh
Sum of electronic and thermal Free Energies -1541.539947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8414 3.3317 0.4897 6.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8551 -110.6560 -123.2670 1.0449 1.3336 -2.3472

Report data Creative Commons License
This HTML file Creative Commons License