GENERAL INFO

Title: 000150077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1052.12992334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2933 -0.9963 -0.0144 1.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4513 -100.1176 -119.7937 3.6502 0.0552 0.3490

JOB |

Energies

Energy Value Units
SCF Done: -1052.12994418 Eh
Zero-point correction 0.231539 Eh
Thermal correction to Energy 0.244775 Eh
Thermal correction to Enthalpy 0.245719 Eh
Thermal correction to Gibbs Free Energy 0.191104 Eh
Sum of electronic and zero-point Energies -1051.898406 Eh
Sum of electronic and thermal Energies -1051.885170 Eh
Sum of electronic and thermal Enthalpies -1051.884225 Eh
Sum of electronic and thermal Free Energies -1051.938840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2699 -1.0032 -0.0017 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7115 -99.6435 -119.8000 -3.7576 0.0384 -0.0313

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