GENERAL INFO

Title: 000088444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 O 2 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: -1023.53881549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1409 -1.2119 0.4677 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3521 -51.6646 -49.6859 5.3080 -0.6971 0.6123

JOB |

Energies

Energy Value Units
SCF Done: -1023.53882657 Eh
Zero-point correction 0.034947 Eh
Thermal correction to Energy 0.041696 Eh
Thermal correction to Enthalpy 0.042640 Eh
Thermal correction to Gibbs Free Energy 0.003289 Eh
Sum of electronic and zero-point Energies -1023.503879 Eh
Sum of electronic and thermal Energies -1023.497131 Eh
Sum of electronic and thermal Enthalpies -1023.496187 Eh
Sum of electronic and thermal Free Energies -1023.535537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1204 2.2396 -0.0066 2.5042

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8784 -55.5276 -49.5935 -0.3375 0.0160 -0.0004

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