GENERAL INFO

Title: 000022335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1 S 2
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: -1142.24645208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4941 1.2244 -1.9666 2.3687

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1271 -77.7923 -73.6959 1.5572 -2.8143 -3.3487

JOB |

Energies

Energy Value Units
SCF Done: -1142.24642137 Eh
Zero-point correction 0.133696 Eh
Thermal correction to Energy 0.143168 Eh
Thermal correction to Enthalpy 0.144112 Eh
Thermal correction to Gibbs Free Energy 0.097454 Eh
Sum of electronic and zero-point Energies -1142.112726 Eh
Sum of electronic and thermal Energies -1142.103254 Eh
Sum of electronic and thermal Enthalpies -1142.102310 Eh
Sum of electronic and thermal Free Energies -1142.148967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 -0.7996 2.2064 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9949 -78.4103 -71.7743 0.2025 -3.1237 -3.0702

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