GENERAL INFO

Title: 000027400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 S 1
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: -1188.23118296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 0.7221 1.0274 1.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4971 -129.3232 -125.5788 4.6089 2.0057 1.3071

JOB |

Energies

Energy Value Units
SCF Done: -1188.23127683 Eh
Zero-point correction 0.348737 Eh
Thermal correction to Energy 0.367104 Eh
Thermal correction to Enthalpy 0.368048 Eh
Thermal correction to Gibbs Free Energy 0.302558 Eh
Sum of electronic and zero-point Energies -1187.882539 Eh
Sum of electronic and thermal Energies -1187.864173 Eh
Sum of electronic and thermal Enthalpies -1187.863229 Eh
Sum of electronic and thermal Free Energies -1187.928719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9270 0.5150 0.9777 1.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8176 -126.9024 -125.4634 3.6677 1.2301 2.1431

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