GENERAL INFO

Title: 000284306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16S
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: -902.243815387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7931 0.4834 0.3815 1.0041

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9042 -83.1233 -94.2184 4.9572 1.2966 1.6940

JOB |

Energies

Energy Value Units
SCF Done: -902.243790776 Eh
Zero-point correction 0.251244 Eh
Thermal correction to Energy 0.264967 Eh
Thermal correction to Enthalpy 0.265911 Eh
Thermal correction to Gibbs Free Energy 0.209727 Eh
Sum of electronic and zero-point Energies -901.992547 Eh
Sum of electronic and thermal Energies -901.978824 Eh
Sum of electronic and thermal Enthalpies -901.977880 Eh
Sum of electronic and thermal Free Energies -902.034064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8733 0.3752 0.3219 1.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2244 -84.7357 -94.5093 4.2119 0.6359 0.3037

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