GENERAL INFO

Title: 000006498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 2 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: -703.894386046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1809 -0.0001 -0.0056 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0131 -40.4545 -57.4579 0.0003 0.0011 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -703.894386045 Eh
Zero-point correction 0.092928 Eh
Thermal correction to Energy 0.099488 Eh
Thermal correction to Enthalpy 0.100432 Eh
Thermal correction to Gibbs Free Energy 0.062361 Eh
Sum of electronic and zero-point Energies -703.801458 Eh
Sum of electronic and thermal Energies -703.794898 Eh
Sum of electronic and thermal Enthalpies -703.793954 Eh
Sum of electronic and thermal Free Energies -703.832025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1809 0.0000 -0.0055 6.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6367 -40.4545 -57.4579 0.0000 0.0000 0.0008

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