GENERAL INFO

Title: 000293717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10S
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: -632.269010630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8176 -0.8286 1.9975

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3580 -52.2668 -53.3144 -0.0003 0.0008 -0.5469

JOB |

Energies

Energy Value Units
SCF Done: -632.268982703 Eh
Zero-point correction 0.142764 Eh
Thermal correction to Energy 0.150677 Eh
Thermal correction to Enthalpy 0.151621 Eh
Thermal correction to Gibbs Free Energy 0.110409 Eh
Sum of electronic and zero-point Energies -632.126219 Eh
Sum of electronic and thermal Energies -632.118306 Eh
Sum of electronic and thermal Enthalpies -632.117362 Eh
Sum of electronic and thermal Free Energies -632.158574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9533 0.4203 1.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3588 -51.6858 -53.0446 0.0000 0.0000 -0.6395

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