GENERAL INFO

Title: 000264181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14S
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: -939.117887729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7903 1.7858 0.0022 1.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5920 -94.0949 -94.5781 8.1672 0.0074 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -939.117887476 Eh
Zero-point correction 0.233720 Eh
Thermal correction to Energy 0.246288 Eh
Thermal correction to Enthalpy 0.247232 Eh
Thermal correction to Gibbs Free Energy 0.193283 Eh
Sum of electronic and zero-point Energies -938.884167 Eh
Sum of electronic and thermal Energies -938.871600 Eh
Sum of electronic and thermal Enthalpies -938.870655 Eh
Sum of electronic and thermal Free Energies -938.924605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8037 1.7798 -0.0056 1.9528

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9678 -93.8874 -94.5781 -7.3764 0.0210 0.0163

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