GENERAL INFO

Title: /Thiophene P_trans
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228258
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H10S
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -860.801576976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.6492 0.0008 0.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9300 -73.0093 -91.1405 -1.8800 -0.0025 -0.0046

JOB |

Energies

Energy Value Units
SCF Done: -860.801576976 Eh
Zero-point correction 0.183181 Eh
Thermal correction to Energy 0.194056 Eh
Thermal correction to Enthalpy 0.195000 Eh
Thermal correction to Gibbs Free Energy 0.143537 Eh
Sum of electronic and zero-point Energies -860.618396 Eh
Sum of electronic and thermal Energies -860.607521 Eh
Sum of electronic and thermal Enthalpies -860.606577 Eh
Sum of electronic and thermal Free Energies -860.658040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0070 0.6492 0.0008 0.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9300 -73.0093 -91.1405 -1.8800 -0.0025 -0.0046

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