GENERAL INFO

Title: 000247129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10OS
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: -821.588452895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8888 -0.0807 1.5701 1.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8001 -73.5738 -76.2193 2.6913 -4.0553 -1.0157

JOB |

Energies

Energy Value Units
SCF Done: -821.588442341 Eh
Zero-point correction 0.163651 Eh
Thermal correction to Energy 0.174858 Eh
Thermal correction to Enthalpy 0.175802 Eh
Thermal correction to Gibbs Free Energy 0.125008 Eh
Sum of electronic and zero-point Energies -821.424792 Eh
Sum of electronic and thermal Energies -821.413585 Eh
Sum of electronic and thermal Enthalpies -821.412641 Eh
Sum of electronic and thermal Free Energies -821.463434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6788 -1.5535 0.6231 1.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0118 -75.4298 -74.3708 -5.7613 2.0640 0.7953

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