GENERAL INFO

Title: 000248893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18S
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: -1017.62086998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0566 1.6178 1.6188

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1366 -101.8172 -106.3743 -3.0690 -0.1174 0.1608

JOB |

Energies

Energy Value Units
SCF Done: -1017.62087417 Eh
Zero-point correction 0.289942 Eh
Thermal correction to Energy 0.306662 Eh
Thermal correction to Enthalpy 0.307606 Eh
Thermal correction to Gibbs Free Energy 0.242549 Eh
Sum of electronic and zero-point Energies -1017.330933 Eh
Sum of electronic and thermal Energies -1017.314212 Eh
Sum of electronic and thermal Enthalpies -1017.313268 Eh
Sum of electronic and thermal Free Energies -1017.378325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 1.6190 0.0108 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9226 -106.5917 -102.0256 -0.0241 3.0042 -0.0280

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