GENERAL INFO

Title: 000143846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -594.203197668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2812 1.7093 -0.0165 1.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3755 -44.8842 -48.2153 2.1519 -0.0106 -0.0124

JOB |

Energies

Energy Value Units
SCF Done: -594.203194069 Eh
Zero-point correction 0.134950 Eh
Thermal correction to Energy 0.142840 Eh
Thermal correction to Enthalpy 0.143784 Eh
Thermal correction to Gibbs Free Energy 0.102285 Eh
Sum of electronic and zero-point Energies -594.068244 Eh
Sum of electronic and thermal Energies -594.060355 Eh
Sum of electronic and thermal Enthalpies -594.059410 Eh
Sum of electronic and thermal Free Energies -594.100909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2521 1.7139 0.0007 1.7323

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5302 -44.5084 -48.2153 -2.0128 -0.0002 -0.0090

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