GENERAL INFO

Title: 000283646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18OS
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: -1168.75089560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3554 -5.4645 0.5946 5.6614

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3745 -136.9028 -121.0216 15.8315 -7.6689 8.8732

JOB |

Energies

Energy Value Units
SCF Done: -1168.75088275 Eh
Zero-point correction 0.301855 Eh
Thermal correction to Energy 0.321592 Eh
Thermal correction to Enthalpy 0.322536 Eh
Thermal correction to Gibbs Free Energy 0.250270 Eh
Sum of electronic and zero-point Energies -1168.449028 Eh
Sum of electronic and thermal Energies -1168.429291 Eh
Sum of electronic and thermal Enthalpies -1168.428347 Eh
Sum of electronic and thermal Free Energies -1168.500613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 -5.4423 -1.4562 5.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3933 -146.5064 -117.1591 6.7396 -0.8324 1.9011

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