GENERAL INFO

Title: 000141792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 S 1
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: -686.370636007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1565 0.2706 2.2308 4.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2184 -55.0144 -55.5212 0.9396 3.3717 -0.4513

JOB |

Energies

Energy Value Units
SCF Done: -686.370646967 Eh
Zero-point correction 0.139164 Eh
Thermal correction to Energy 0.147726 Eh
Thermal correction to Enthalpy 0.148671 Eh
Thermal correction to Gibbs Free Energy 0.101130 Eh
Sum of electronic and zero-point Energies -686.231482 Eh
Sum of electronic and thermal Energies -686.222921 Eh
Sum of electronic and thermal Enthalpies -686.221976 Eh
Sum of electronic and thermal Free Energies -686.269517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6170 0.0082 -1.0043 4.7249

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1348 -54.9383 -54.1280 0.0109 -0.3749 -0.0040

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