GENERAL INFO

Title: 000116521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -686.347493645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2628 0.4697 -1.5533 1.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3207 -53.3460 -58.3724 -2.5841 -8.1771 -2.5693

JOB |

Energies

Energy Value Units
SCF Done: -686.347484180 Eh
Zero-point correction 0.137572 Eh
Thermal correction to Energy 0.146202 Eh
Thermal correction to Enthalpy 0.147146 Eh
Thermal correction to Gibbs Free Energy 0.103200 Eh
Sum of electronic and zero-point Energies -686.209912 Eh
Sum of electronic and thermal Energies -686.201282 Eh
Sum of electronic and thermal Enthalpies -686.200338 Eh
Sum of electronic and thermal Free Energies -686.244284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3060 1.2429 1.0314 1.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5933 -52.0102 -59.9072 -2.2897 -7.9122 -1.1011

Report data Creative Commons License
This HTML file Creative Commons License