GENERAL INFO

Title: 000213294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N2O2S2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1755.29468193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7174 3.5424 0.7938 12.2669

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6132 -133.2461 -136.9000 -11.5808 -2.1658 -0.9646

JOB |

Energies

Energy Value Units
SCF Done: -1755.29464171 Eh
Zero-point correction 0.402371 Eh
Thermal correction to Energy 0.427129 Eh
Thermal correction to Enthalpy 0.428073 Eh
Thermal correction to Gibbs Free Energy 0.346464 Eh
Sum of electronic and zero-point Energies -1754.892271 Eh
Sum of electronic and thermal Energies -1754.867513 Eh
Sum of electronic and thermal Enthalpies -1754.866569 Eh
Sum of electronic and thermal Free Energies -1754.948178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3268 1.6879 1.4610 11.5446

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6231 -133.3670 -137.3572 3.1233 -1.5519 -0.1269

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