GENERAL INFO

Title: 000250608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O3S
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: -1313.00275016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2401 -3.4462 -3.8251 6.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7527 -122.6762 -134.7097 -5.8954 2.1618 -11.2384

JOB |

Energies

Energy Value Units
SCF Done: -1313.00273291 Eh
Zero-point correction 0.280005 Eh
Thermal correction to Energy 0.301583 Eh
Thermal correction to Enthalpy 0.302528 Eh
Thermal correction to Gibbs Free Energy 0.225042 Eh
Sum of electronic and zero-point Energies -1312.722728 Eh
Sum of electronic and thermal Energies -1312.701150 Eh
Sum of electronic and thermal Enthalpies -1312.700205 Eh
Sum of electronic and thermal Free Energies -1312.777691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7853 3.7289 -4.0311 6.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9209 -120.7324 -135.0073 -6.9230 -1.0326 10.5015

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