GENERAL INFO

Title: 000167900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103220
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: -649.443368296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7806 1.7873 2.4367 3.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5841 -51.1659 -53.9172 -3.1647 1.2701 -1.9203

JOB |

Energies

Energy Value Units
SCF Done: -649.443369636 Eh
Zero-point correction 0.152004 Eh
Thermal correction to Energy 0.161078 Eh
Thermal correction to Enthalpy 0.162022 Eh
Thermal correction to Gibbs Free Energy 0.116713 Eh
Sum of electronic and zero-point Energies -649.291365 Eh
Sum of electronic and thermal Energies -649.282291 Eh
Sum of electronic and thermal Enthalpies -649.281347 Eh
Sum of electronic and thermal Free Energies -649.326657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8247 2.0290 2.2235 3.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2865 -51.0240 -53.3302 -2.5938 1.9424 -1.7561

Report data Creative Commons License
This HTML file Creative Commons License