GENERAL INFO

Title: 000275476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NS2
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: -1202.09168063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4287 -1.1550 1.0639 4.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5808 -88.6718 -88.3310 7.6362 -1.5806 1.0541

JOB |

Energies

Energy Value Units
SCF Done: -1202.09167778 Eh
Zero-point correction 0.226534 Eh
Thermal correction to Energy 0.238536 Eh
Thermal correction to Enthalpy 0.239481 Eh
Thermal correction to Gibbs Free Energy 0.188651 Eh
Sum of electronic and zero-point Energies -1201.865143 Eh
Sum of electronic and thermal Energies -1201.853141 Eh
Sum of electronic and thermal Enthalpies -1201.852197 Eh
Sum of electronic and thermal Free Energies -1201.903027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4282 -1.1982 1.0171 4.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6931 -88.8413 -88.2827 7.5344 -1.2193 1.0169

Report data Creative Commons License
This HTML file Creative Commons License