GENERAL INFO

Title: 000074530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -631.072614985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2070 -0.3829 0.2397 1.2887

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7525 -45.1231 -53.1313 2.2862 0.8773 -1.0119

JOB |

Energies

Energy Value Units
SCF Done: -631.072626054 Eh
Zero-point correction 0.120913 Eh
Thermal correction to Energy 0.128087 Eh
Thermal correction to Enthalpy 0.129032 Eh
Thermal correction to Gibbs Free Energy 0.088976 Eh
Sum of electronic and zero-point Energies -630.951713 Eh
Sum of electronic and thermal Energies -630.944539 Eh
Sum of electronic and thermal Enthalpies -630.943595 Eh
Sum of electronic and thermal Free Energies -630.983650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2329 0.3314 -0.1767 1.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4011 -44.7205 -53.2750 -1.8067 -1.0961 -0.3183

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