GENERAL INFO

Title: 000150078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100177
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: -1052.11670534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3998 -1.1176 -0.2231 1.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1651 -100.4583 -118.0190 3.4630 -1.4496 -1.7266

JOB |

Energies

Energy Value Units
SCF Done: -1052.11672876 Eh
Zero-point correction 0.231971 Eh
Thermal correction to Energy 0.245545 Eh
Thermal correction to Enthalpy 0.246490 Eh
Thermal correction to Gibbs Free Energy 0.192264 Eh
Sum of electronic and zero-point Energies -1051.884757 Eh
Sum of electronic and thermal Energies -1051.871183 Eh
Sum of electronic and thermal Enthalpies -1051.870239 Eh
Sum of electronic and thermal Free Energies -1051.924464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4911 -1.0755 0.2492 1.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5729 -99.6111 -118.1269 -3.6336 -0.9097 1.1387

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