GENERAL INFO

Title: 000255993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10OS
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: -935.772202142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 3.3595 -0.0087 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9170 -93.7366 -90.9907 -1.6561 -0.2882 0.0797

JOB |

Energies

Energy Value Units
SCF Done: -935.772200429 Eh
Zero-point correction 0.184531 Eh
Thermal correction to Energy 0.195109 Eh
Thermal correction to Enthalpy 0.196053 Eh
Thermal correction to Gibbs Free Energy 0.147832 Eh
Sum of electronic and zero-point Energies -935.587669 Eh
Sum of electronic and thermal Energies -935.577091 Eh
Sum of electronic and thermal Enthalpies -935.576147 Eh
Sum of electronic and thermal Free Energies -935.624369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 -3.3575 0.0000 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9673 -94.8027 -90.9939 1.1229 0.0012 -0.0019

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