GENERAL INFO

Title: 000150035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 O 1 S 1
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: -989.771714536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6816 -0.2752 0.4428 6.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9336 -88.8453 -91.1243 -11.3200 -10.5844 -1.1861

JOB |

Energies

Energy Value Units
SCF Done: -989.771644418 Eh
Zero-point correction 0.174947 Eh
Thermal correction to Energy 0.187869 Eh
Thermal correction to Enthalpy 0.188813 Eh
Thermal correction to Gibbs Free Energy 0.132850 Eh
Sum of electronic and zero-point Energies -989.596698 Eh
Sum of electronic and thermal Energies -989.583776 Eh
Sum of electronic and thermal Enthalpies -989.582832 Eh
Sum of electronic and thermal Free Energies -989.638794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6923 0.3532 0.0190 6.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4549 -92.3468 -89.1132 -17.6341 -1.0264 -0.4492

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