GENERAL INFO

Title: 000238038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.83349683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5238 2.7438 -3.9665 6.6126

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2765 -112.9029 -131.8971 9.2389 -6.1624 8.9453

JOB |

Energies

Energy Value Units
SCF Done: -1199.83350003 Eh
Zero-point correction 0.271603 Eh
Thermal correction to Energy 0.291063 Eh
Thermal correction to Enthalpy 0.292008 Eh
Thermal correction to Gibbs Free Energy 0.222882 Eh
Sum of electronic and zero-point Energies -1199.561897 Eh
Sum of electronic and thermal Energies -1199.542437 Eh
Sum of electronic and thermal Enthalpies -1199.541492 Eh
Sum of electronic and thermal Free Energies -1199.610618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6076 2.6183 -3.9544 6.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1268 -113.5216 -131.2474 7.7550 -6.0376 9.0690

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