GENERAL INFO

Title: 000040379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25666
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: -686.355749226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3204 -0.6603 -0.1983 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6548 -57.3534 -55.4485 -3.9115 -4.2282 1.2370

JOB |

Energies

Energy Value Units
SCF Done: -686.355746023 Eh
Zero-point correction 0.136983 Eh
Thermal correction to Energy 0.145453 Eh
Thermal correction to Enthalpy 0.146398 Eh
Thermal correction to Gibbs Free Energy 0.102815 Eh
Sum of electronic and zero-point Energies -686.218763 Eh
Sum of electronic and thermal Energies -686.210293 Eh
Sum of electronic and thermal Enthalpies -686.209348 Eh
Sum of electronic and thermal Free Energies -686.252931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3166 -0.6195 0.3301 2.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7101 -55.4447 -57.6520 -6.2099 -0.1838 0.9505

Report data Creative Commons License
This HTML file Creative Commons License