GENERAL INFO

Title: 000147310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 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: -914.734914297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1715 2.9081 -0.0199 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5222 -74.3065 -96.7270 -2.7858 0.1169 -0.2517

JOB |

Energies

Energy Value Units
SCF Done: -914.734904300 Eh
Zero-point correction 0.174452 Eh
Thermal correction to Energy 0.184749 Eh
Thermal correction to Enthalpy 0.185693 Eh
Thermal correction to Gibbs Free Energy 0.138977 Eh
Sum of electronic and zero-point Energies -914.560452 Eh
Sum of electronic and thermal Energies -914.550155 Eh
Sum of electronic and thermal Enthalpies -914.549211 Eh
Sum of electronic and thermal Free Energies -914.595928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2804 2.8997 0.0186 2.9133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3049 -73.7119 -96.7298 -2.8645 -0.0061 0.0729

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