GENERAL INFO

Title: 000143049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -514.491551488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2085 0.4882 0.0005 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9781 -29.5978 -33.2549 0.0372 -0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -514.491559102 Eh
Zero-point correction 0.058237 Eh
Thermal correction to Energy 0.062871 Eh
Thermal correction to Enthalpy 0.063815 Eh
Thermal correction to Gibbs Free Energy 0.030833 Eh
Sum of electronic and zero-point Energies -514.433323 Eh
Sum of electronic and thermal Energies -514.428689 Eh
Sum of electronic and thermal Enthalpies -514.427744 Eh
Sum of electronic and thermal Free Energies -514.460726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2240 0.3723 0.0005 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2621 -29.5972 -33.2548 0.3479 0.0005 0.0006

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