GENERAL INFO

Title: 000282564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2S
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: -1200.89947244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8337 -4.2743 3.0935 5.3418

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1057 -125.8985 -122.5047 -9.4074 3.0095 7.7602

JOB |

Energies

Energy Value Units
SCF Done: -1200.89942562 Eh
Zero-point correction 0.290783 Eh
Thermal correction to Energy 0.310429 Eh
Thermal correction to Enthalpy 0.311374 Eh
Thermal correction to Gibbs Free Energy 0.238604 Eh
Sum of electronic and zero-point Energies -1200.608643 Eh
Sum of electronic and thermal Energies -1200.588996 Eh
Sum of electronic and thermal Enthalpies -1200.588052 Eh
Sum of electronic and thermal Free Energies -1200.660822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4196 3.8982 -3.6278 5.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9355 -125.0744 -124.9965 6.5067 -1.6895 8.7695

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