GENERAL INFO

Title: 000027290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 3 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: -986.566495556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1447 0.7515 -0.0182 4.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2447 -94.5671 -90.8408 -6.9068 0.0268 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -986.566503608 Eh
Zero-point correction 0.137140 Eh
Thermal correction to Energy 0.148603 Eh
Thermal correction to Enthalpy 0.149547 Eh
Thermal correction to Gibbs Free Energy 0.099433 Eh
Sum of electronic and zero-point Energies -986.429363 Eh
Sum of electronic and thermal Energies -986.417901 Eh
Sum of electronic and thermal Enthalpies -986.416957 Eh
Sum of electronic and thermal Free Energies -986.467071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1983 0.3425 -0.0142 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9373 -92.8351 -90.8408 -9.0485 0.0169 0.0002

Report data Creative Commons License
This HTML file Creative Commons License