GENERAL INFO

Title: 000293345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2S
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: -1239.24686827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 7.1923 -3.8679 8.2355

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6995 -126.5274 -126.1956 -16.8024 11.8395 1.4198

JOB |

Energies

Energy Value Units
SCF Done: -1239.24677399 Eh
Zero-point correction 0.302615 Eh
Thermal correction to Energy 0.322612 Eh
Thermal correction to Enthalpy 0.323557 Eh
Thermal correction to Gibbs Free Energy 0.250927 Eh
Sum of electronic and zero-point Energies -1238.944159 Eh
Sum of electronic and thermal Energies -1238.924162 Eh
Sum of electronic and thermal Enthalpies -1238.923217 Eh
Sum of electronic and thermal Free Energies -1238.995847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4954 6.9317 4.1885 8.2358

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4672 -124.4141 -126.7818 -19.3390 -7.2348 -2.1441

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