GENERAL INFO

Title: 000112575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 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: -856.588031805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3313 -0.2175 2.5487 3.4609

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5910 -55.0963 -66.5246 -3.7170 1.1069 4.4666

JOB |

Energies

Energy Value Units
SCF Done: -856.588009579 Eh
Zero-point correction 0.144144 Eh
Thermal correction to Energy 0.156507 Eh
Thermal correction to Enthalpy 0.157451 Eh
Thermal correction to Gibbs Free Energy 0.104968 Eh
Sum of electronic and zero-point Energies -856.443866 Eh
Sum of electronic and thermal Energies -856.431502 Eh
Sum of electronic and thermal Enthalpies -856.430558 Eh
Sum of electronic and thermal Free Energies -856.483042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2554 -0.0213 -2.6248 3.4608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0297 -54.4917 -67.4932 3.9857 -1.2546 3.2541

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