GENERAL INFO

Title: 000140822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 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: -1084.36537340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2030 -3.7610 0.0003 6.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1919 -64.6835 -70.8068 -6.3987 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1084.36537404 Eh
Zero-point correction 0.138473 Eh
Thermal correction to Energy 0.148207 Eh
Thermal correction to Enthalpy 0.149151 Eh
Thermal correction to Gibbs Free Energy 0.103297 Eh
Sum of electronic and zero-point Energies -1084.226901 Eh
Sum of electronic and thermal Energies -1084.217167 Eh
Sum of electronic and thermal Enthalpies -1084.216223 Eh
Sum of electronic and thermal Free Energies -1084.262077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4374 3.4134 -0.0003 6.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0200 -62.7329 -70.8070 3.8732 -0.0011 0.0005

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