GENERAL INFO

Title: /Thiophene P_cis
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228259
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: -860.795296332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 -0.6026 -0.3947 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7976 -74.3062 -85.6997 2.3496 -3.6841 -1.0211

JOB |

Energies

Energy Value Units
SCF Done: -860.795296332 Eh
Zero-point correction 0.182967 Eh
Thermal correction to Energy 0.193674 Eh
Thermal correction to Enthalpy 0.194618 Eh
Thermal correction to Gibbs Free Energy 0.144179 Eh
Sum of electronic and zero-point Energies -860.612330 Eh
Sum of electronic and thermal Energies -860.601623 Eh
Sum of electronic and thermal Enthalpies -860.600678 Eh
Sum of electronic and thermal Free Energies -860.651117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 -0.6026 -0.3947 0.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7976 -74.3062 -85.6997 2.3496 -3.6841 -1.0211

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