GENERAL INFO

Title: 000069415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.564851265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0635 -3.1219 1.2480 4.5485

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4887 -57.5125 -56.8945 5.9662 -2.6356 0.0136

JOB |

Energies

Energy Value Units
SCF Done: -687.564854958 Eh
Zero-point correction 0.159137 Eh
Thermal correction to Energy 0.169474 Eh
Thermal correction to Enthalpy 0.170418 Eh
Thermal correction to Gibbs Free Energy 0.120692 Eh
Sum of electronic and zero-point Energies -687.405718 Eh
Sum of electronic and thermal Energies -687.395381 Eh
Sum of electronic and thermal Enthalpies -687.394436 Eh
Sum of electronic and thermal Free Energies -687.444163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6432 2.7114 0.2494 4.5483

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0263 -54.0595 -56.8384 2.8234 0.2638 0.7017

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