GENERAL INFO

Title: 000288481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8OS
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: -1048.76688028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2544 4.7650 0.0010 5.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1363 -102.1018 -109.8823 -11.1618 -0.0007 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1048.76680203 Eh
Zero-point correction 0.180843 Eh
Thermal correction to Energy 0.192646 Eh
Thermal correction to Enthalpy 0.193591 Eh
Thermal correction to Gibbs Free Energy 0.142898 Eh
Sum of electronic and zero-point Energies -1048.585959 Eh
Sum of electronic and thermal Energies -1048.574156 Eh
Sum of electronic and thermal Enthalpies -1048.573212 Eh
Sum of electronic and thermal Free Energies -1048.623904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6187 4.5749 0.0010 5.2713

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5467 -99.8005 -109.8806 -10.9621 -0.0003 -0.0002

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