GENERAL INFO

Title: 000148822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79946
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: -686.329077866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3937 4.0252 0.0729 5.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6093 -57.8538 -53.8535 0.1686 -2.9875 0.2619

JOB |

Energies

Energy Value Units
SCF Done: -686.329056136 Eh
Zero-point correction 0.136506 Eh
Thermal correction to Energy 0.145598 Eh
Thermal correction to Enthalpy 0.146542 Eh
Thermal correction to Gibbs Free Energy 0.101049 Eh
Sum of electronic and zero-point Energies -686.192550 Eh
Sum of electronic and thermal Energies -686.183458 Eh
Sum of electronic and thermal Enthalpies -686.182514 Eh
Sum of electronic and thermal Free Energies -686.228007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1041 4.2455 -0.2520 5.2653

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1338 -56.6854 -54.0334 2.4105 -3.7530 0.1171

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