GENERAL INFO

Title: 000043012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 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: -1250.64210990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5497 -3.7222 -1.2179 3.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6754 -78.4942 -80.3413 7.8270 -4.0086 -0.9758

JOB |

Energies

Energy Value Units
SCF Done: -1250.64212065 Eh
Zero-point correction 0.134427 Eh
Thermal correction to Energy 0.146905 Eh
Thermal correction to Enthalpy 0.147849 Eh
Thermal correction to Gibbs Free Energy 0.093149 Eh
Sum of electronic and zero-point Energies -1250.507693 Eh
Sum of electronic and thermal Energies -1250.495216 Eh
Sum of electronic and thermal Enthalpies -1250.494271 Eh
Sum of electronic and thermal Free Energies -1250.548972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5585 3.8203 0.8577 3.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4121 -79.5238 -79.8710 -9.1271 4.7338 -1.2202

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