GENERAL INFO

Title: 000288031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12S
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: -899.849163469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6685 -0.1531 1.7223 1.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3186 -78.6263 -97.1871 1.1272 0.2901 1.0778

JOB |

Energies

Energy Value Units
SCF Done: -899.849155905 Eh
Zero-point correction 0.205749 Eh
Thermal correction to Energy 0.218494 Eh
Thermal correction to Enthalpy 0.219438 Eh
Thermal correction to Gibbs Free Energy 0.164552 Eh
Sum of electronic and zero-point Energies -899.643406 Eh
Sum of electronic and thermal Energies -899.630662 Eh
Sum of electronic and thermal Enthalpies -899.629718 Eh
Sum of electronic and thermal Free Energies -899.684604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7167 -0.2860 -1.6856 1.8538

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8798 -78.8877 -96.7856 -1.0824 0.3264 -2.1851

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