GENERAL INFO

Title: 000139935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -746.419685076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6567 0.0012 1.7739 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4833 -63.4693 -70.1658 0.0057 -1.2064 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -746.419678103 Eh
Zero-point correction 0.158708 Eh
Thermal correction to Energy 0.167400 Eh
Thermal correction to Enthalpy 0.168345 Eh
Thermal correction to Gibbs Free Energy 0.124397 Eh
Sum of electronic and zero-point Energies -746.260970 Eh
Sum of electronic and thermal Energies -746.252278 Eh
Sum of electronic and thermal Enthalpies -746.251334 Eh
Sum of electronic and thermal Free Energies -746.295281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6696 -1.7673 0.0776 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1764 -69.7889 -63.4824 -1.5590 0.0742 0.2861

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