GENERAL INFO

Title: 000294854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12S
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: -1090.16831798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6816 0.6431 -0.4291 1.0307

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5681 -118.2214 -110.7598 2.3668 -2.0221 -7.0670

JOB |

Energies

Energy Value Units
SCF Done: -1090.16826129 Eh
Zero-point correction 0.237759 Eh
Thermal correction to Energy 0.251869 Eh
Thermal correction to Enthalpy 0.252813 Eh
Thermal correction to Gibbs Free Energy 0.195983 Eh
Sum of electronic and zero-point Energies -1089.930502 Eh
Sum of electronic and thermal Energies -1089.916393 Eh
Sum of electronic and thermal Enthalpies -1089.915448 Eh
Sum of electronic and thermal Free Energies -1089.972279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7035 0.7395 -0.1456 1.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4561 -106.9712 -121.6109 -3.0415 0.6924 3.5399

Report data Creative Commons License
This HTML file Creative Commons License