GENERAL INFO

Title: 000088324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56562
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: -1007.03393042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9254 1.9758 -0.0736 2.1831

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1663 -61.1653 -58.0214 0.4274 0.5618 -0.1503

JOB |

Energies

Energy Value Units
SCF Done: -1007.03393779 Eh
Zero-point correction 0.104867 Eh
Thermal correction to Energy 0.113137 Eh
Thermal correction to Enthalpy 0.114081 Eh
Thermal correction to Gibbs Free Energy 0.070991 Eh
Sum of electronic and zero-point Energies -1006.929071 Eh
Sum of electronic and thermal Energies -1006.920801 Eh
Sum of electronic and thermal Enthalpies -1006.919857 Eh
Sum of electronic and thermal Free Energies -1006.962947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8600 2.0061 -0.0381 2.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0478 -60.0500 -58.0097 1.3824 0.6511 -0.2797

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