GENERAL INFO

Title: 000011617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 S 1
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: -632.224994323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7530 -0.0071 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2495 -53.5588 -48.7585 0.0011 0.5222 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -632.224995677 Eh
Zero-point correction 0.140162 Eh
Thermal correction to Energy 0.149489 Eh
Thermal correction to Enthalpy 0.150433 Eh
Thermal correction to Gibbs Free Energy 0.104203 Eh
Sum of electronic and zero-point Energies -632.084833 Eh
Sum of electronic and thermal Energies -632.075507 Eh
Sum of electronic and thermal Enthalpies -632.074563 Eh
Sum of electronic and thermal Free Energies -632.120793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.7530 0.0014 1.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2311 -53.4395 -48.7766 -0.0010 0.4760 -0.0052

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