GENERAL INFO

Title: 000138345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -515.706955074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 -0.5248 0.5839 2.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5534 -32.2325 -32.2597 -0.2141 0.1378 -0.2801

JOB |

Energies

Energy Value Units
SCF Done: -515.706966016 Eh
Zero-point correction 0.080954 Eh
Thermal correction to Energy 0.086275 Eh
Thermal correction to Enthalpy 0.087219 Eh
Thermal correction to Gibbs Free Energy 0.052162 Eh
Sum of electronic and zero-point Energies -515.626012 Eh
Sum of electronic and thermal Energies -515.620691 Eh
Sum of electronic and thermal Enthalpies -515.619747 Eh
Sum of electronic and thermal Free Energies -515.654804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8258 0.2125 0.7019 2.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6244 -32.4618 -31.9668 -0.0232 0.2128 0.1937

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