GENERAL INFO

Title: 000074703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 1 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: -1007.05676553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2210 -4.5595 -0.0146 6.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4195 -57.4952 -57.7676 3.3428 -0.3402 -0.1056

JOB |

Energies

Energy Value Units
SCF Done: -1007.05676823 Eh
Zero-point correction 0.106998 Eh
Thermal correction to Energy 0.114705 Eh
Thermal correction to Enthalpy 0.115649 Eh
Thermal correction to Gibbs Free Energy 0.074157 Eh
Sum of electronic and zero-point Energies -1006.949770 Eh
Sum of electronic and thermal Energies -1006.942063 Eh
Sum of electronic and thermal Enthalpies -1006.941119 Eh
Sum of electronic and thermal Free Energies -1006.982611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3437 4.4426 0.0225 6.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1807 -55.1341 -57.7721 1.5507 0.3240 0.1100

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