GENERAL INFO

Title: 000117791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 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: -1141.18046050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0485 -3.0503 1.0854 3.2380

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1988 -108.5108 -106.2020 -0.9086 9.5266 13.5774

JOB |

Energies

Energy Value Units
SCF Done: -1141.18044447 Eh
Zero-point correction 0.203910 Eh
Thermal correction to Energy 0.220307 Eh
Thermal correction to Enthalpy 0.221252 Eh
Thermal correction to Gibbs Free Energy 0.157203 Eh
Sum of electronic and zero-point Energies -1140.976534 Eh
Sum of electronic and thermal Energies -1140.960137 Eh
Sum of electronic and thermal Enthalpies -1140.959193 Eh
Sum of electronic and thermal Free Energies -1141.023241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0464 0.9929 -3.0816 3.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2599 -94.1584 -120.2212 -7.1381 -6.5598 -2.0681

Report data Creative Commons License
This HTML file Creative Commons License