GENERAL INFO

Title: 000041365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -649.472965027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3939 -1.0770 -1.9436 2.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6691 -48.9051 -52.5523 -2.9825 -2.4977 -1.9822

JOB |

Energies

Energy Value Units
SCF Done: -649.472991004 Eh
Zero-point correction 0.151910 Eh
Thermal correction to Energy 0.160592 Eh
Thermal correction to Enthalpy 0.161536 Eh
Thermal correction to Gibbs Free Energy 0.118359 Eh
Sum of electronic and zero-point Energies -649.321081 Eh
Sum of electronic and thermal Energies -649.312399 Eh
Sum of electronic and thermal Enthalpies -649.311455 Eh
Sum of electronic and thermal Free Energies -649.354632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4445 -1.0706 1.9363 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6541 -48.4628 -52.5960 2.4086 -1.8187 1.8093

Report data Creative Commons License
This HTML file Creative Commons License