GENERAL INFO

Title: 000078160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1085.54255999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7886 4.7488 0.4532 5.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5994 -72.1283 -70.8124 5.4171 7.8586 0.1268

JOB |

Energies

Energy Value Units
SCF Done: -1085.54255807 Eh
Zero-point correction 0.160131 Eh
Thermal correction to Energy 0.172359 Eh
Thermal correction to Enthalpy 0.173303 Eh
Thermal correction to Gibbs Free Energy 0.117773 Eh
Sum of electronic and zero-point Energies -1085.382427 Eh
Sum of electronic and thermal Energies -1085.370199 Eh
Sum of electronic and thermal Enthalpies -1085.369255 Eh
Sum of electronic and thermal Free Energies -1085.424785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1831 4.3939 1.0457 5.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6146 -67.5613 -70.3118 -6.4462 5.5190 -1.0985

Report data Creative Commons License
This HTML file Creative Commons License