GENERAL INFO

Title: 000020855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -1126.00714705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2551 -2.9384 -0.1937 3.2011

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3835 -81.3876 -78.7630 -2.6845 0.4378 0.2714

JOB |

Energies

Energy Value Units
SCF Done: -1126.00717427 Eh
Zero-point correction 0.210976 Eh
Thermal correction to Energy 0.224603 Eh
Thermal correction to Enthalpy 0.225547 Eh
Thermal correction to Gibbs Free Energy 0.169769 Eh
Sum of electronic and zero-point Energies -1125.796198 Eh
Sum of electronic and thermal Energies -1125.782571 Eh
Sum of electronic and thermal Enthalpies -1125.781627 Eh
Sum of electronic and thermal Free Energies -1125.837405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3541 2.7799 0.8276 3.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7724 -81.0899 -79.2944 2.6627 -0.1258 -1.1196

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