GENERAL INFO

Title: 000059010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 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: -1204.30375829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6080 1.3178 -1.6266 4.1713

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7319 -115.5423 -136.1912 -5.1845 1.1486 -3.6624

JOB |

Energies

Energy Value Units
SCF Done: -1204.30372625 Eh
Zero-point correction 0.335408 Eh
Thermal correction to Energy 0.355703 Eh
Thermal correction to Enthalpy 0.356647 Eh
Thermal correction to Gibbs Free Energy 0.282045 Eh
Sum of electronic and zero-point Energies -1203.968318 Eh
Sum of electronic and thermal Energies -1203.948023 Eh
Sum of electronic and thermal Enthalpies -1203.947079 Eh
Sum of electronic and thermal Free Energies -1204.021682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5910 1.6287 -1.3625 4.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4352 -114.1019 -136.4119 -6.4514 -0.8616 -2.5280

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