GENERAL INFO

Title: 000091937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1403.93988122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9399 4.1607 -0.0059 8.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6078 -98.3739 -114.5064 -20.6237 0.0508 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1403.93987972 Eh
Zero-point correction 0.178113 Eh
Thermal correction to Energy 0.193016 Eh
Thermal correction to Enthalpy 0.193960 Eh
Thermal correction to Gibbs Free Energy 0.133951 Eh
Sum of electronic and zero-point Energies -1403.761766 Eh
Sum of electronic and thermal Energies -1403.746863 Eh
Sum of electronic and thermal Enthalpies -1403.745919 Eh
Sum of electronic and thermal Free Energies -1403.805929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9213 4.1960 -0.0122 8.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2359 -96.8854 -114.5064 -17.5692 0.0518 -0.0204

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