GENERAL INFO

Title: 000000781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 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: -491.266900648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1427 -0.1814 -1.3959 3.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9744 -25.5860 -22.2201 -0.3585 -2.7585 0.4449

JOB |

Energies

Energy Value Units
SCF Done: -491.266903189 Eh
Zero-point correction 0.015492 Eh
Thermal correction to Energy 0.019219 Eh
Thermal correction to Enthalpy 0.020163 Eh
Thermal correction to Gibbs Free Energy -0.009371 Eh
Sum of electronic and zero-point Energies -491.251411 Eh
Sum of electronic and thermal Energies -491.247684 Eh
Sum of electronic and thermal Enthalpies -491.246740 Eh
Sum of electronic and thermal Free Energies -491.276274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1861 1.3064 0.0000 3.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.1334 -22.3809 -25.6438 -2.1679 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License