GENERAL INFO

Title: 000078380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -759.089586253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9929 1.8300 -1.6552 4.6938

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8772 -55.2444 -59.7713 -3.7313 8.0093 -0.1139

JOB |

Energies

Energy Value Units
SCF Done: -759.089589989 Eh
Zero-point correction 0.096803 Eh
Thermal correction to Energy 0.104602 Eh
Thermal correction to Enthalpy 0.105546 Eh
Thermal correction to Gibbs Free Energy 0.060417 Eh
Sum of electronic and zero-point Energies -758.992787 Eh
Sum of electronic and thermal Energies -758.984988 Eh
Sum of electronic and thermal Enthalpies -758.984044 Eh
Sum of electronic and thermal Free Energies -759.029173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3006 1.8502 0.3307 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8009 -54.5434 -57.3615 -5.2865 2.8908 0.9422

Report data Creative Commons License
This HTML file Creative Commons License