GENERAL INFO

Title: 000287548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10S3
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: -1542.41101715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6595 -0.0016 2.3692 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2934 -96.3024 -88.3636 -0.0041 6.0296 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1542.41101752 Eh
Zero-point correction 0.164899 Eh
Thermal correction to Energy 0.176691 Eh
Thermal correction to Enthalpy 0.177635 Eh
Thermal correction to Gibbs Free Energy 0.125739 Eh
Sum of electronic and zero-point Energies -1542.246118 Eh
Sum of electronic and thermal Energies -1542.234327 Eh
Sum of electronic and thermal Enthalpies -1542.233383 Eh
Sum of electronic and thermal Free Energies -1542.285278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7117 -0.0002 2.3541 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6942 -96.3025 -87.8968 -0.0002 4.6061 -0.0016

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