GENERAL INFO

Title: 000220030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS
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: -687.544539346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1264 -3.2093 -1.1693 3.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8413 -55.3611 -63.9618 -6.3587 -8.0587 -2.8406

JOB |

Energies

Energy Value Units
SCF Done: -687.544543644 Eh
Zero-point correction 0.157096 Eh
Thermal correction to Energy 0.167585 Eh
Thermal correction to Enthalpy 0.168530 Eh
Thermal correction to Gibbs Free Energy 0.120370 Eh
Sum of electronic and zero-point Energies -687.387447 Eh
Sum of electronic and thermal Energies -687.376958 Eh
Sum of electronic and thermal Enthalpies -687.376014 Eh
Sum of electronic and thermal Free Energies -687.424174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9156 -2.5808 2.3326 3.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9881 -62.6319 -56.4401 -12.3248 1.7898 0.1486

Report data Creative Commons License
This HTML file Creative Commons License