GENERAL INFO

Title: 000116503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 1 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: -1233.27016871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9228 -1.0672 -2.8849 4.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4345 -74.9984 -84.4182 5.7723 -12.6943 -0.1490

JOB |

Energies

Energy Value Units
SCF Done: -1233.27017592 Eh
Zero-point correction 0.119353 Eh
Thermal correction to Energy 0.131439 Eh
Thermal correction to Enthalpy 0.132384 Eh
Thermal correction to Gibbs Free Energy 0.080422 Eh
Sum of electronic and zero-point Energies -1233.150823 Eh
Sum of electronic and thermal Energies -1233.138736 Eh
Sum of electronic and thermal Enthalpies -1233.137792 Eh
Sum of electronic and thermal Free Energies -1233.189753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8473 1.0463 2.9667 4.2430

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2768 -75.0721 -85.3582 -5.6849 12.9254 0.0319

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