GENERAL INFO

Title: 000014072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9575
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: -515.705388298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6452 1.8669 -0.3453 2.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.4183 -32.8841 -32.1133 2.5390 0.2830 0.4618

JOB |

Energies

Energy Value Units
SCF Done: -515.705398022 Eh
Zero-point correction 0.081636 Eh
Thermal correction to Energy 0.086469 Eh
Thermal correction to Enthalpy 0.087413 Eh
Thermal correction to Gibbs Free Energy 0.054073 Eh
Sum of electronic and zero-point Energies -515.623762 Eh
Sum of electronic and thermal Energies -515.618929 Eh
Sum of electronic and thermal Enthalpies -515.617985 Eh
Sum of electronic and thermal Free Energies -515.651325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0315 1.4486 0.2949 2.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.5075 -31.4084 -32.0619 -1.5011 0.3823 -0.4328

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