GENERAL INFO

Title: 000082542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 O 3 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: -1210.29421829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6856 1.6091 1.3216 4.2332

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4805 -69.7644 -66.0086 -10.4633 -0.8949 4.9543

JOB |

Energies

Energy Value Units
SCF Done: -1210.29427180 Eh
Zero-point correction 0.095837 Eh
Thermal correction to Energy 0.107610 Eh
Thermal correction to Enthalpy 0.108554 Eh
Thermal correction to Gibbs Free Energy 0.056826 Eh
Sum of electronic and zero-point Energies -1210.198434 Eh
Sum of electronic and thermal Energies -1210.186662 Eh
Sum of electronic and thermal Enthalpies -1210.185718 Eh
Sum of electronic and thermal Free Energies -1210.237445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4662 2.1771 1.0801 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7996 -66.4019 -66.8471 -8.9571 -0.0520 4.8892

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