GENERAL INFO

Title: 000041433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1289.88832747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4230 4.2805 -0.6663 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7407 -94.3152 -84.5378 -13.9438 2.7079 -0.8940

JOB |

Energies

Energy Value Units
SCF Done: -1289.88832265 Eh
Zero-point correction 0.162501 Eh
Thermal correction to Energy 0.176194 Eh
Thermal correction to Enthalpy 0.177138 Eh
Thermal correction to Gibbs Free Energy 0.119446 Eh
Sum of electronic and zero-point Energies -1289.725821 Eh
Sum of electronic and thermal Energies -1289.712129 Eh
Sum of electronic and thermal Enthalpies -1289.711185 Eh
Sum of electronic and thermal Free Energies -1289.768876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4836 4.2568 0.6852 4.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1341 -94.3976 -84.5883 16.0836 2.4257 0.7725

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