GENERAL INFO

Title: 000146886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -688.754086699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -2.2704 0.7481 2.4144

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2187 -59.9086 -59.1258 1.7307 0.2887 -1.8864

JOB |

Energies

Energy Value Units
SCF Done: -688.754112861 Eh
Zero-point correction 0.182557 Eh
Thermal correction to Energy 0.192097 Eh
Thermal correction to Enthalpy 0.193041 Eh
Thermal correction to Gibbs Free Energy 0.148043 Eh
Sum of electronic and zero-point Energies -688.571556 Eh
Sum of electronic and thermal Energies -688.562016 Eh
Sum of electronic and thermal Enthalpies -688.561071 Eh
Sum of electronic and thermal Free Energies -688.606070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1617 2.2991 0.7184 2.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5398 -58.8175 -59.2124 2.0969 -0.4750 1.9503

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