GENERAL INFO

Title: 000068284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -835.242483223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7460 1.9137 -0.0003 4.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8320 -69.6204 -72.3639 2.4377 -0.0017 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -835.242459770 Eh
Zero-point correction 0.108863 Eh
Thermal correction to Energy 0.118316 Eh
Thermal correction to Enthalpy 0.119261 Eh
Thermal correction to Gibbs Free Energy 0.072237 Eh
Sum of electronic and zero-point Energies -835.133596 Eh
Sum of electronic and thermal Energies -835.124143 Eh
Sum of electronic and thermal Enthalpies -835.123199 Eh
Sum of electronic and thermal Free Energies -835.170223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4570 -2.3968 0.0003 4.2066

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1147 -70.4342 -72.3629 -0.9296 0.0013 -0.0004

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