GENERAL INFO

Title: 000146113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 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: -1160.69445566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2220 -0.7164 -2.0475 3.8841

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3037 -76.1842 -76.4834 -10.8561 6.8438 -0.0275

JOB |

Energies

Energy Value Units
SCF Done: -1160.69434409 Eh
Zero-point correction 0.165731 Eh
Thermal correction to Energy 0.176544 Eh
Thermal correction to Enthalpy 0.177488 Eh
Thermal correction to Gibbs Free Energy 0.128226 Eh
Sum of electronic and zero-point Energies -1160.528613 Eh
Sum of electronic and thermal Energies -1160.517800 Eh
Sum of electronic and thermal Enthalpies -1160.516856 Eh
Sum of electronic and thermal Free Energies -1160.566118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3136 -0.2520 2.0102 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0985 -75.9181 -76.7127 11.8675 5.7412 -0.4822

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