GENERAL INFO

Title: 000045060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1443.16108808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1266 5.4199 -0.2382 6.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0114 -116.0755 -110.9139 -12.9950 -4.9668 1.7602

JOB |

Energies

Energy Value Units
SCF Done: -1443.16102691 Eh
Zero-point correction 0.204871 Eh
Thermal correction to Energy 0.221845 Eh
Thermal correction to Enthalpy 0.222789 Eh
Thermal correction to Gibbs Free Energy 0.158440 Eh
Sum of electronic and zero-point Energies -1442.956156 Eh
Sum of electronic and thermal Energies -1442.939182 Eh
Sum of electronic and thermal Enthalpies -1442.938238 Eh
Sum of electronic and thermal Free Energies -1443.002587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8848 4.6808 -3.0768 6.8168

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8547 -112.7274 -114.7169 -9.8741 4.4335 2.5801

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