GENERAL INFO

Title: 000241360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O4S
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: -1427.33689436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2241 -4.9329 -3.5269 8.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2298 -153.3260 -154.4316 -11.3912 -12.5026 10.9565

JOB |

Energies

Energy Value Units
SCF Done: -1427.33689169 Eh
Zero-point correction 0.312088 Eh
Thermal correction to Energy 0.334824 Eh
Thermal correction to Enthalpy 0.335768 Eh
Thermal correction to Gibbs Free Energy 0.257916 Eh
Sum of electronic and zero-point Energies -1427.024804 Eh
Sum of electronic and thermal Energies -1427.002067 Eh
Sum of electronic and thermal Enthalpies -1427.001123 Eh
Sum of electronic and thermal Free Energies -1427.078975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1324 -5.4011 -2.9534 8.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3563 -156.7451 -147.1098 -3.8869 -17.2744 10.1457

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