GENERAL INFO

Title: /DDQ DDQ_P
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/228286
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: -860.805460707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.8140 -0.0001 0.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0187 -71.9305 -91.2662 0.8579 -0.0027 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -860.805460707 Eh
Zero-point correction 0.183140 Eh
Thermal correction to Energy 0.193892 Eh
Thermal correction to Enthalpy 0.194836 Eh
Thermal correction to Gibbs Free Energy 0.144895 Eh
Sum of electronic and zero-point Energies -860.622321 Eh
Sum of electronic and thermal Energies -860.611569 Eh
Sum of electronic and thermal Enthalpies -860.610625 Eh
Sum of electronic and thermal Free Energies -860.660565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3376 0.8140 -0.0001 0.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0187 -71.9305 -91.2662 0.8579 -0.0027 0.0019

Report data Creative Commons License
This HTML file Creative Commons License