GENERAL INFO

Title: 000073771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -670.324194191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5637 0.6528 0.4722 0.9833

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9508 -56.2443 -57.2743 1.2868 -1.5790 2.4737

JOB |

Energies

Energy Value Units
SCF Done: -670.324185671 Eh
Zero-point correction 0.148685 Eh
Thermal correction to Energy 0.157300 Eh
Thermal correction to Enthalpy 0.158244 Eh
Thermal correction to Gibbs Free Energy 0.114309 Eh
Sum of electronic and zero-point Energies -670.175501 Eh
Sum of electronic and thermal Energies -670.166886 Eh
Sum of electronic and thermal Enthalpies -670.165942 Eh
Sum of electronic and thermal Free Energies -670.209877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5607 0.8031 -0.0855 0.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8785 -53.9474 -59.4085 -0.1263 -1.8292 -0.1003

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