GENERAL INFO

Title: 000151198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 O 3 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: -779.207887166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5453 -1.1892 -0.9285 2.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8143 -63.7972 -51.4178 -1.3223 3.8316 0.3335

JOB |

Energies

Energy Value Units
SCF Done: -779.207871948 Eh
Zero-point correction 0.095392 Eh
Thermal correction to Energy 0.104891 Eh
Thermal correction to Enthalpy 0.105835 Eh
Thermal correction to Gibbs Free Energy 0.058588 Eh
Sum of electronic and zero-point Energies -779.112479 Eh
Sum of electronic and thermal Energies -779.102981 Eh
Sum of electronic and thermal Enthalpies -779.102037 Eh
Sum of electronic and thermal Free Energies -779.149284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4848 -1.3594 0.7823 2.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5560 -63.5637 -51.5765 2.0400 3.6416 -1.4319

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