GENERAL INFO

Title: 000021155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1046.66351882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1193 0.0000 -0.0018 0.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2970 -53.9475 -60.9290 0.0001 0.0006 0.0300

JOB |

Energies

Energy Value Units
SCF Done: -1046.66353989 Eh
Zero-point correction 0.145880 Eh
Thermal correction to Energy 0.154995 Eh
Thermal correction to Enthalpy 0.155939 Eh
Thermal correction to Gibbs Free Energy 0.110295 Eh
Sum of electronic and zero-point Energies -1046.517660 Eh
Sum of electronic and thermal Energies -1046.508545 Eh
Sum of electronic and thermal Enthalpies -1046.507601 Eh
Sum of electronic and thermal Free Energies -1046.553245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7485 0.0001 0.0005 0.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1832 -53.9648 -60.9121 0.0003 0.0004 -0.3461

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