GENERAL INFO

Title: 000187344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 3 O 1 S 2
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: -1388.96095802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5236 -2.1824 2.5537 5.6345

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6552 -103.9011 -117.8298 8.6540 14.8088 -2.4106

JOB |

Energies

Energy Value Units
SCF Done: -1388.96091635 Eh
Zero-point correction 0.279637 Eh
Thermal correction to Energy 0.298891 Eh
Thermal correction to Enthalpy 0.299835 Eh
Thermal correction to Gibbs Free Energy 0.229142 Eh
Sum of electronic and zero-point Energies -1388.681279 Eh
Sum of electronic and thermal Energies -1388.662025 Eh
Sum of electronic and thermal Enthalpies -1388.661081 Eh
Sum of electronic and thermal Free Energies -1388.731774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0559 2.2199 -1.1171 5.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2676 -112.2174 -108.5534 -13.5786 -10.3520 -4.0011

Report data Creative Commons License
This HTML file Creative Commons License