GENERAL INFO

Title: 000253173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14OS
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: -823.961950719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3220 -0.8592 -1.7872 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2390 -76.7459 -74.6686 0.3212 1.7242 0.8254

JOB |

Energies

Energy Value Units
SCF Done: -823.961919356 Eh
Zero-point correction 0.205886 Eh
Thermal correction to Energy 0.218178 Eh
Thermal correction to Enthalpy 0.219122 Eh
Thermal correction to Gibbs Free Energy 0.168283 Eh
Sum of electronic and zero-point Energies -823.756034 Eh
Sum of electronic and thermal Energies -823.743742 Eh
Sum of electronic and thermal Enthalpies -823.742798 Eh
Sum of electronic and thermal Free Energies -823.793636 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5528 1.8080 0.0068 2.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6532 -74.2232 -77.0052 0.4446 0.0123 -0.0125

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