GENERAL INFO

Title: 000243379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3S
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: -1351.03531467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1041 -1.8247 0.9277 2.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4969 -130.8506 -135.0949 -0.5871 -14.3072 6.0041

JOB |

Energies

Energy Value Units
SCF Done: -1351.03533706 Eh
Zero-point correction 0.285675 Eh
Thermal correction to Energy 0.307415 Eh
Thermal correction to Enthalpy 0.308359 Eh
Thermal correction to Gibbs Free Energy 0.231817 Eh
Sum of electronic and zero-point Energies -1350.749662 Eh
Sum of electronic and thermal Energies -1350.727922 Eh
Sum of electronic and thermal Enthalpies -1350.726978 Eh
Sum of electronic and thermal Free Energies -1350.803520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9442 1.1093 -1.8986 2.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4271 -127.3593 -141.3879 7.0747 8.5421 0.7761

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