GENERAL INFO

Title: 000277905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2S
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: -1277.08412677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6796 -3.1156 -1.0027 5.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6357 -106.5673 -130.7680 -19.6030 0.8203 -4.9593

JOB |

Energies

Energy Value Units
SCF Done: -1277.08408255 Eh
Zero-point correction 0.302806 Eh
Thermal correction to Energy 0.323810 Eh
Thermal correction to Enthalpy 0.324754 Eh
Thermal correction to Gibbs Free Energy 0.248484 Eh
Sum of electronic and zero-point Energies -1276.781277 Eh
Sum of electronic and thermal Energies -1276.760272 Eh
Sum of electronic and thermal Enthalpies -1276.759328 Eh
Sum of electronic and thermal Free Energies -1276.835598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0111 4.6763 -1.2976 5.7112

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4227 -127.2108 -131.9106 -27.4610 1.7372 1.3746

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