GENERAL INFO

Title: 000013388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -631.072876669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5130 -0.6689 0.4916 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7615 -49.5428 -51.2414 0.8558 2.1262 -2.3709

JOB |

Energies

Energy Value Units
SCF Done: -631.072847022 Eh
Zero-point correction 0.120784 Eh
Thermal correction to Energy 0.128024 Eh
Thermal correction to Enthalpy 0.128968 Eh
Thermal correction to Gibbs Free Energy 0.088589 Eh
Sum of electronic and zero-point Energies -630.952063 Eh
Sum of electronic and thermal Energies -630.944823 Eh
Sum of electronic and thermal Enthalpies -630.943879 Eh
Sum of electronic and thermal Free Energies -630.984258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4913 0.8422 0.0394 0.9759

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6845 -47.5298 -53.0769 0.7563 -1.8718 0.1211

Report data Creative Commons License
This HTML file Creative Commons License